Open-Access Research powered by Cardano. Advancing Green Hydrogen Production through Quantum Chemical Computations: Novel Catalysts for Ammonia Cracking

[GENERAL] Name and surname of main applicant

Andres Halabi Diaz

[GENERAL] Email address of main applicant

adatomsnft@gmail.com

Additional applicants

Jose Luis Burgos Moreno

Dayan Paez-Hernández

[GENERAL] Please specify how many months you expect your project to last (from 2-12 months)

6

[GENERAL] Please indicate if your proposal has been auto-translated into English from another language.

No

[GENERAL] Does your project have any dependencies on other organizations, technical or otherwise?

No

[GENERAL] If YES, please describe what the dependency is and why you believe it is essential for your project’s delivery. If NO, please write “No dependencies.”

No dependencies.

[GENERAL] Will your project’s output/s be fully open source?

Yes

[GENERAL] If NO, please describe which outputs are not going to be open source. If YES, please write “Project will be fully open source.”

Project will be fully open source.

[METADATA] Category of proposal

Other

[IMPACT] Please describe your proposed solution.

Our proposed solution aims to address the problem of green hydrogen production, specifically focusing on the ammonia cracking process. Green hydrogen is a clean and sustainable energy source with the potential to revolutionize various industries. However, the current methods for ammonia cracking suffer from efficiency and cost limitations.

Our unique approach involves conducting quantum chemical computations to identify potential catalysts based on 2D copper and lithium layers. This innovative method allows us to explore new catalyst materials and optimize their performance for ammonia cracking. By leveraging the power of quantum chemistry, we can significantly enhance the efficiency and effectiveness of the process.

This project will engage top PhD researchers in the field, leveraging their expertise and knowledge to drive scientific advancements. We will collaborate with academic institutions and research organizations to access cutting-edge computational resources and establish a network of experts in the field. By involving leading researchers, we ensure the project's rigor and scientific validity.

To demonstrate our impact, we will conduct extensive simulations and computational modeling to evaluate the catalytic properties of the identified materials. We will compare their performance against existing catalysts and provide quantitative assessments of their efficiency, stability, and scalability. The outcomes of our research will be published in scientific open-access journals and shared with the Cardano community to contribute to the collective knowledge and drive further advancements in green hydrogen production.

The benefits of our solution extend beyond the immediate research outcomes. By enabling more efficient ammonia cracking, we unlock the potential for scalable and cost-effective green hydrogen production. This has significant implications for various sectors, including energy, transportation, and industrial processes, as green hydrogen can replace fossil fuels and reduce carbon emissions. The adoption of green hydrogen aligns with Cardano's commitment to sustainability and environmental responsibility, making our solution important to the Cardano ecosystem and its vision for a greener future.

[IMPACT] How does your proposed solution address the challenge and what benefits will this bring to the Cardano ecosystem?

Our proposed solution directly addresses the challenge of Catalyst Open by providing a small, low-budget idea that falls outside the mainstream of other challenges. By focusing on conducting scientific research with quantum chemical computations to identify new catalysts for green hydrogen production via ammonia cracking, our project fills a gap where Catalyst innovation funding hasn't reached yet.

The impact of our project extends beyond funding the project team. By leveraging the power of quantum chemistry and engaging top PhD researchers, we aim to make significant advancements in the field of green hydrogen production. This research has the potential to benefit the Cardano ecosystem in several ways:

1. Strengthening the ADA Economy: The successful development of efficient catalysts for ammonia cracking can contribute to the growth of the green hydrogen industry. This, in turn, can create new opportunities for businesses and investors within the Cardano ecosystem, fostering economic growth and increasing the utility and value of ADA.
2. Environmental Sustainability: Green hydrogen is a clean and sustainable energy source that can help mitigate climate change and reduce carbon emissions. By enabling more efficient green hydrogen production, our project aligns with Cardano's commitment to environmental responsibility and contributes to building a greener future.
3. Research and Knowledge Expansion: Our project involves conducting scientific research and publishing the outcomes in scientific journals. By sharing our findings with the Cardano community, we contribute to the collective knowledge and understanding of green hydrogen production. This not only benefits the Cardano ecosystem but also provides valuable insights for other researchers and stakeholders working in the field.

In terms of quantifying the impact, we anticipate that our project will generate tangible outcomes within a reasonable timeframe. We expect to identify potential new catalysts, assess their performance, and provide quantitative evaluations of their efficiency, stability, and scalability. These results will serve as valuable data points for further research and development in the green hydrogen industry.

Additionally, our project has the potential to attract researchers, experts, and enthusiasts to the Cardano community who share a common interest in sustainable energy solutions. By showcasing the scientific advancements and outcomes achieved through our project, we aim to foster collaboration and engagement within the Cardano ecosystem.

Overall, our project's impact lies in its contribution to the growth of the ADA economy, its support for environmental sustainability, the expansion of research and knowledge, and the attraction of stakeholders passionate about green energy.

[IMPACT] How do you intend to measure the success of your project?

To measure the success of our project, we will employ a combination of quantitative and qualitative metrics that assess the project's benefits for the Cardano ecosystem. These metrics will allow us to evaluate the impact of our innovation on Cardano's productivity and growth, both in the short and long term. Here's how we intend to measure success:

1. Catalyst Engagement: We will track the level of engagement and participation from the Cardano community in relation to our project. This includes the number of community members involved in discussions, providing feedback, or contributing ideas. Increased engagement indicates a positive reception and interest in our project, showcasing its potential value to the ecosystem.
2. Research Output: We will measure the quality and quantity of research outputs generated by our project. This includes the publication of scientific papers, conference presentations, and contributions to relevant academic journals. These outputs will demonstrate the advancements made in the field of green hydrogen production and serve as indicators of our project's contribution to knowledge expansion.
3. Collaboration and Partnerships: We will assess the extent to which our project facilitates collaboration and partnerships within the Cardano ecosystem. This includes establishing connections with industry stakeholders, academic institutions, and other research projects. Successful collaborations demonstrate the potential for knowledge exchange, shared resources, and joint efforts to drive innovation and growth.
4. Live Events: We will organize live events to publicly share the outputs of our research with the general and academic community. These events will provide visibility for Cardano and serve as a platform to showcase the advancements made in green hydrogen production. Feedback received during these events will be considered as part of our evaluation process.

By employing these diverse metrics, we aim to capture both tangible and intangible aspects of our project's success. The combination of quantitative indicators, such as engagement and research outputs, and qualitative feedback from live events allows us to assess the short-term and long-term effects of our innovation on Cardano's productivity, growth, and ecosystem development.

[IMPACT] Please describe your plans to share the outputs and results of your project?

We have a comprehensive plan to share the outputs and results of our project, ensuring their dissemination and utilization across the Cardano ecosystem and beyond. Here are our plans:

1. Publication and Documentation: We will publish our research findings, methodologies, and insights in scientific papers, technical reports, and documentation. These publications will be made available through open-access channels, ensuring that the broader scientific community, industry experts, and stakeholders can access and benefit from our research.
2. Community Engagement: We will actively engage with the Cardano community through various channels, including forums, social media platforms, and community meetups. We will share regular updates, progress reports, and key findings to keep the community informed and involved in the project. This engagement will foster collaboration, gather feedback, and generate opportunities for further exploration and utilization of the project's outcomes.
3. Collaboration with Stakeholders: We will actively seek partnerships and collaborations with relevant stakeholders within the Cardano ecosystem, including developers, entrepreneurs, and industry experts. By sharing our outputs and results with these stakeholders, we aim to stimulate further research and development activities, fostering innovation and creating opportunities for real-world applications of green hydrogen production.
4. Academic and Industry Outreach: We will actively engage with academic institutions, research organizations, and industry partners in the field of sustainable energy and catalyst development. We will present our findings at conferences, workshops, and seminars, fostering knowledge exchange and collaboration. These interactions will facilitate the integration of our results into ongoing research and development activities, further advancing the field and driving future innovations.
5. Future Research and Development: The results generated from our project will serve as a solid foundation for further research and development activities. We will leverage the insights gained, the optimized catalyst designs, and the quantum chemical computations performed to explore new avenues and applications in green hydrogen production. The outcomes of this project will provide valuable insights and guidance for future studies, enabling continuous advancements and refinement of catalyst technologies.

By implementing these plans, we aim to maximize the dissemination of our project's outputs and results, reaching a wide range of audiences within the Cardano ecosystem and beyond. The sharing of our findings will create opportunities for collaboration, foster innovation, and drive the adoption of sustainable energy solutions. Additionally, by utilizing the results in further research and development activities, we ensure the long-term impact and relevance of our project in driving continuous progress in the field of green hydrogen production.

[CAPABILITY/ FEASIBILITY] What is your capability to deliver your project with high levels of trust and accountability?

Our project is backed by a team of highly skilled and experienced PhD-level researchers who possess deep expertise in the field of quantum mechanics and physical chemistry. Here are the reasons why we believe we are best suited to deliver this project with high levels of trust and accountability:

1. Expertise and Track Record: Our team members have extensive experience and a proven track record in conducting research in extended physical systems, including the application of advanced computational methods such as Hartree-Fock and Post Hartree-Fock methods, Density Functional Theory (DFT) and semi-empirical methods, machine learning and artificial intelligence. Their expertise ensures the highest level of scientific rigor and accuracy in our project.
2. Research Excellence: Our team members have a strong publication record in reputable scientific journals and have presented their work at prestigious conferences in their fields. This demonstrates their commitment to quality research and their ability to deliver impactful results.
3. Collaborative Approach: We believe in the power of collaboration and interdisciplinary cooperation. Our team has a history of successful collaborations with academic institutions, research organizations, and industry partners. This collaborative approach ensures that we can leverage the expertise and resources of a wider network, enhancing the project's outcomes and impact.
4. Transparent Financial Management: We understand the importance of proper financial management and accountability. We have a detailed budget plan that clearly outlines the allocation of funds for different project activities, including research expenses, computational resources, and dissemination efforts. We will maintain transparent records of expenditures and provide regular updates on the financial status of the project to ensure trust and accountability.
5. Compliance with Fund Guidelines: As responsible project leaders, we are committed to adhering to the guidelines set forth by Fund 10. We understand the importance of using the allocated funds for the intended purposes and ensuring that they are utilized efficiently and effectively. We will provide regular reports on the project's progress, milestones achieved, and any deviations from the initial plan, ensuring transparency and accountability in the management of funds.

By leveraging our expertise, track record, collaborative approach, and commitment to transparent financial management, we are confident in our capability to deliver this project with the highest levels of trust and accountability.

[CAPABILITY/ FEASIBILITY] What are the main goals for the project and how will you validate if your approach is feasible?

The main goals for our project are as follows:

1. Goal 1: Identify potential new ammonia cracking catalysts based on 2D copper and lithium layers using quantum chemical computation

• Validation: We will validate the feasibility of this goal by performing extensive quantum chemical calculations and simulations to evaluate the stability, reactivity, and catalytic activity of the proposed 2D copper and lithium catalysts. The validation will involve analyzing the electronic structure, reaction kinetics, and thermodynamics of the catalysts to ensure their potential for efficient ammonia cracking.

2. Goal 2: Assess the performance and efficiency of the identified catalysts for green hydrogen production.

• Validation: To validate this goal, we will conduct comparative studies between the identified catalysts and existing catalysts used for ammonia cracking. The assessment will involve measuring key performance indicators such as conversion efficiency, hydrogen yield, reaction kinetics, and stability under different operating conditions. By comparing the results, we can determine the feasibility and effectiveness of our proposed catalysts.

3. Goal 3: Provide insights into the reaction mechanisms and fundamental principles governing ammonia cracking on 2D copper and lithium layers.

• Validation: To validate this goal, we will analyze the reaction pathways, intermediates, and transition states involved in the ammonia cracking process on the proposed catalysts. We will utilize quantum chemical methods to elucidate the underlying mechanisms and identify the key factors influencing the catalytic activity. The validation will be supported by rigorous analysis, theoretical calculations, and comparison with experimental data available in the literature.

4. Goal 4: Publish research findings and share knowledge with the scientific community.

• Validation: The achievement of this goal will be validated by publishing our research findings in reputable scientific journals and presenting our work at relevant conferences and symposiums. Dissemination of knowledge through publications and presentations will contribute to the validation of our research approach and its impact on the scientific community and the general public, giving visibility to Cardano and Project Catalyst to high-end stakeholders like gvt. authorities and scientists.

In terms of implementation, our project will involve a combination of computational simulations, data analysis, and theoretical calculations. We will utilize quantum chemical software packages and computational resources to perform the necessary calculations and simulations. The implementation will follow established protocols and methodologies in the field of quantum chemistry and physical chemistry. Regular progress updates, milestone achievements, and collaboration with external experts will ensure the successful implementation of our approach.

While some goals can be quantified, such as catalyst performance metrics and reaction kinetics, there are qualitative aspects of our project, such as the insights into reaction mechanisms and knowledge sharing. We will measure these goals through the publication of research papers, the reception and recognition of our work within the scientific community, and the engagement and feedback received from peers and experts in the field.

[CAPABILITY/ FEASIBILITY] Please provide a detailed breakdown of your project’s milestones and each of the main tasks or activities to reach the milestone plus the expected timeline for the delivery.

Milestone 1: Catalyst Identification and Selection

• Key Activities: Perform extensive literature review on catalyst for ammonia cracking, with a special focus on Copper and Lithium based materials and 2D catalysts. Perform quantum chemical computations to screen and identify potential ammonia cracking catalysts based on 2D copper and lithium layers.
• Timeline: 1.5 months
• Success Criteria: Extensive state-of-the-art document about the studied topic. Identify a shortlist of promising catalyst candidates based on their stability, reactivity, and catalytic activity or any other physical/chemical criteria.
• Projected Cost: ₳ 20.000

Milestone 2: Catalyst Characterization and Evaluation

• Key Activities: Conduct detailed computational analysis of the selected catalysts to assess their performance and efficiency for green hydrogen production.
• Timeline: 1.5 months
• Success Criteria: Determine the key performance indicators (conversion efficiency, hydrogen yield, kinetics) and compare the identified catalysts with existing catalysts.
• Projected Cost: ₳ 20.000

Milestone 3: Mechanistic Insights and Reaction Pathways

• Key Activities: Perform quantum chemical calculations to elucidate the reaction mechanisms and fundamental principles governing ammonia cracking on the identified catalysts.
• Timeline: 2 months
• Success Criteria: Gain insights into the reaction pathways, intermediates, and transition states involved in ammonia cracking, and identify key factors influencing catalytic activity.
• Projected Cost: ₳ 20.000

Milestone 4: Research Findings and Knowledge Dissemination

• Key Activities: Prepare and publish research papers, present findings at conferences, and share knowledge with the scientific community. Live academic events to present this projects research, Cardano and Catalyst with extensive press coverage.
• Timeline: 1 month
• Success Criteria: Submit research papers to reputable scientific journals, deliver presentations at conferences, and receive recognition and engagement from the scientific community.
• Projected Cost: ₳ 15,000

Overall Project Management Approach:

1. Project Initiation: Gather necessary resources, establish collaboration agreements, and set up computational infrastructure.
2. Task Planning: Define specific tasks, assign responsibilities to team members, and create a detailed project plan.
3. Execution and Monitoring: Conduct computational simulations, data analysis, and theoretical calculations as per the defined milestones and timeline. Regularly monitor progress, identify and address any issues or obstacles that may arise.
4. Documentation and Reporting: Maintain comprehensive documentation of project activities, results, and milestones achieved. Provide regular updates to stakeholders and submit progress reports as required.
5. Quality Assurance: Implement quality control measures to ensure accuracy and reliability of computational results. Conduct internal reviews and validation checks to maintain the integrity of the research.
6. Collaboration and Knowledge Sharing: Foster collaboration with external experts, participate in scientific discussions and forums, and actively contribute to the scientific community by sharing research outputs and findings. Preelyminary results will also be made available for the public. Live events will also take place.

The proposed milestones and project management approach demonstrate a clear progression towards achieving the project's goals. Each milestone is designed to validate the feasibility and progress of the project, with specific success criteria to measure the achievement of each milestone. The estimated costs for each milestone reflect the resources required to carry out the key activities within the projected timeline.

[CAPABILITY/ FEASIBILITY] Please describe the deliverables, outputs and intended outcomes of each milestone.

Milestone 1: Catalyst Identification and Selection

Deliverables:

1. State-of-the-art document: A comprehensive literature review on catalysts for ammonia cracking, focusing on copper and lithium-based materials and 2D catalysts.
2. Catalyst shortlist: Identification of promising catalyst candidates based on stability, reactivity, catalytic activity, and other relevant criteria.

Intended Outcomes:

• A thorough understanding of existing research and knowledge in the field of catalysts for ammonia cracking.
• Identification of potential catalysts with high potential for green hydrogen production.

Measurement of Progress:

• Completion and quality of the state-of-the-art document, assessed through internal review and feedback from domain experts.
• Number of potential catalysts identified and shortlisted based on defined criteria.

Milestone 2: Catalyst Characterization and Evaluation

Deliverables:

1. Computational analysis results: Detailed evaluation of the performance and efficiency of the selected catalysts for green hydrogen production.
2. Comparison with existing catalysts: Comparative assessment of the identified catalysts against known catalysts in terms of their effectiveness.

Intended Outcomes:

• Quantitative assessment of the identified catalysts' performance metrics, such as conversion efficiency, hydrogen yield, and kinetics.
• Comparative analysis to determine the potential superiority of the identified catalysts over existing alternatives.

Measurement of Progress:

• Completion and accuracy of the computational analysis, verified through validation checks and comparison with experimental data where available.
• Quantitative performance metrics of the identified catalysts, demonstrating their potential for efficient green hydrogen production.

Milestone 3: Mechanistic Insights and Reaction Pathways

Deliverables:

1. Reaction mechanism analysis: Detailed understanding of the reaction pathways, intermediates, and transition states involved in ammonia cracking on the identified catalysts.
2. Identification of key factors: Determination of the factors influencing catalytic activity and stability.

Intended Outcomes:

• Insightful understanding of the fundamental principles governing ammonia cracking on the identified catalysts.
• Identification of critical factors affecting catalytic activity, which can inform future catalyst design and optimization.

Measurement of Progress:

• Completeness and clarity of the reaction mechanism analysis, verified through internal review and validation against established theories and experimental findings.
• Identification and characterization of key factors influencing catalytic activity, supported by robust data and analysis.

Milestone 4: Research Findings and Knowledge Dissemination

Deliverables:

1. Research papers: Publication of research papers in reputable scientific journals, documenting the project's findings and contributions.
2. Conference presentations: Delivery of presentations at conferences to share research outcomes and engage with the scientific community.
3. Public knowledge sharing: Conducting live academic events to present the project's research, Cardano, and Catalyst, with extensive press coverage.

Intended Outcomes:

• Dissemination of research findings and insights to the scientific community and the broader public.
• Engagement and recognition from the scientific community through publication and conference participation.
• Increased awareness and understanding of Cardano, Catalyst, and the project's contribution to green hydrogen production.

Measurement of Progress:

• Publication of research papers and acceptance in reputable scientific journals.
• Successful delivery of conference presentations, evaluated through feedback from attendees and engagement with fellow researchers.
• Number of participants and public feedback from live academic events, demonstrating the reach and impact of the project's knowledge sharing activities.

The progress of the project will be measured based on the completion and quality of each milestone's deliverables. Internal review processes, feedback from domain experts, and validation checks will ensure the accuracy and reliability of the project's outputs. Additionally, external indicators such as the acceptance of research papers in reputable journals, engagement from the scientific community, and feedback from live events will demonstrate the impact and recognition of the project's work.

[RESOURCES & VALUE FOR MONEY] Please provide a detailed budget breakdown of the proposed work and resources.

Milestone 1: State-of-the-Art, Catalyst Identification and Selection

• Researcher salaries & operational expenses: ₳ 20,000

Milestone 2: Catalyst Characterization and Evaluation

• Researcher salaries & operational expenses: ₳ 20,000

Milestone 3: Mechanistic Insights and Reaction Pathways

• Researcher salaries & operational expenses: ₳ 20,000

Milestone 4: Research Findings and Knowledge Dissemination

• Research papers: ₳ 10,000 (publication fees, open-access charges)
• Live events & Public Knowledge sharing: ₳ 5,000 (coffe break, press coverage & event organization)

Operational costs budget Elements include:

• Publicity/Marketing/Promotion/Community Engagement
• Project Management
• Documentation
• Reporting Back to the Community
• Researcher salaries (for the remaining duration of the project)

[RESOURCES & VALUE FOR MONEY] How does the cost of the project represent value for money for the Cardano ecosystem?

The cost of the project represents value for money for the Cardano ecosystem in several ways:

1. Expertise and Research: The project is led by three top-tier PhD level researchers who are experts in the field of quantum mechanics and physical chemistry. Their extensive experience and knowledge in extended physical systems, computational methods, and catalyst research ensure high-quality and rigorous scientific investigations. The costs associated with researcher salaries reflect the value of their expertise and the dedication required to conduct the proposed research.
2. Cutting-edge Research: The project aims to explore novel catalysts for ammonia cracking and green hydrogen production. The research findings have the potential to contribute to the development of sustainable and efficient energy solutions. By investing in this project, the Cardano ecosystem supports the advancement of scientific knowledge and the exploration of innovative technologies.
3. Cost Justification: The costs outlined in the budget are justified based on the typical remuneration for researchers and operational expenses in the field. The allocated budget allows for the necessary resources, computational tools, and publications to carry out the research effectively. The costs are proportional to the average wage in the relevant industry and align with the standard rates for research activities of this nature.
4. Value Beyond Costs: The project's value extends beyond the direct costs outlined in the budget. The deliverables, such as research papers, presentations, and knowledge dissemination, contribute to the academic community and promote the Cardano ecosystem. The investment in publicity, marketing, and community engagement ensures broader awareness and recognition of the project's outcomes, further enhancing the value for money.

In summary, the cost of the project is justified by the expertise, research value, and potential impact it brings to the Cardano ecosystem. The budget allocation considers industry standards, typical remuneration rates, and the necessary resources to achieve the project's objectives. The value for money is not solely defined by the direct costs but also by the scientific contributions, knowledge dissemination, and broader engagement generated by the project.

[IMPORTANT NOTE] The Applicant agreed to Fund10 rules and also that data in the Submission Form and other data provided by the project team during the course of the project will be publicly available.

I Accept