RII Track-2 FEC:Cost-effective Conversion of Natural Gas and Biomass to Hydrogen and Performance Carbons

在这个多学科和双机构合作项目中，来自俄克拉荷马州和爱荷华州州立大学的研究人员将研究基本原则，这些原则将加速开发可持续和具有成本效益的工艺，用于生产无碳或负碳氢和增值先进材料，包括碳纳米管和碳纳米纤维。 在过去，获得这些先进材料的工艺是基于利基高价值固体产品开发的，而没有关注气态副产品的价值或大规模利用。 在这里，重点是大规模和低成本生产无CO2氢气。也就是说，该项目将侧重于使用地球上丰富的金属作为催化材料，从丰富的天然气资源中提高氢气产量，由于环境和技术经济原因，需要从固体产品中回收金属。 因此，该项目的核心部分是优化氢气产率和催化剂的可回收性。 从技术经济的角度来看，次要但同样重要的部分是可以用于大规模应用的所得性能碳材料的性能优化。 在项目的后半部分，其他新兴的高影响力技术，例如碳-该项目包括具有互补专业知识的研究人员，从催化过程的实验和理论建模以及技术经济建模到材料合成和活性催化表面的表征以及产物的表征。碳纳米材料 该研究计划考虑基于具有指定基本步骤序列的现实模型的实验动力学，纳米级材料和过程的表征，以及从第一原理密度泛函理论（DFT）和从头算分子动力学（AIMD）计算的计算分析。机器学习和人工智能方法将被纳入该项目，以连接各种建模尺度并预测有前途的表面结构。该项目还将开展一项重要的社区外联活动，包括为代表性不足的本科生提供研究机会，以及为高中生举办讲习班和实践活动，以更好地教育学生了解技术在能源生产中的重要性，同时避免或尽量减少温室气体排放。该团队将与区域MSI和部落学院合作，为代表性不足的群体（如美洲原住民学生）创造研究机会，鼓励并授权他们攻读工程学研究生学位。该奖项反映了NSF的法定使命，并被认为值得通过使用基金会的智力价值和更广泛的影响审查标准进行评估来支持。

In this multidisciplinary and bi-institutional collaborative project, researchers from the University of Oklahoma and Iowa State University will investigate fundamental principles that will accelerate the development of sustainable and cost-effective processes for production of carbon-free or carbon-negative hydrogen and value-added advanced materials, including carbon nanotubes and carbon nanofibers. In the past, processes to obtain these advanced materials have been developed based on niche high-value solid products, without focusing on the value or utilization of the gaseous by-product at a large scale. Here, the emphasis is in the large-scale and low-cost production of CO2-free hydrogen. Namely, the project will focus on enhancing hydrogen yields from abundant natural gas resources using earth-abundant metals as catalytic materials, which need to be reclaimed from the solid product for environmental and technoeconomic reasons. Therefore, a central part of the project is the optimization of hydrogen yield and catalyst recyclability. A secondary but equally important part from a technoeconomic standpoint is the property optimization of the resulting performance carbon materials that could be employed in large-scale applications. In the latter half of the project, other emerging high-impact technologies, such as carbon-free ammonia production and environmentally benign energy from waste plastics will also be explored.This project includes researchers with complementary expertise ranging from experimental and theoretical modeling and technoeconomic modeling of the catalytic processes to materials synthesis and characterization of reactive catalytic surfaces as well as characterization of the produced carbon nanomaterials. The research plan contemplates experimental kinetics based on realistic models with specified sequences of elementary steps, characterization of the materials and processes at the nanoscale, and computational analysis ranging from first-principles density functional theory (DFT) and ab-initio molecular dynamics (AIMD) calculations. Machine learning and artificial intelligence methods will be incorporated in the project to connect the various modeling scales and predict promising surface structures. This project will also carry a significant community outreach component, including research opportunities for underrepresented undergraduate students, as well as workshops with hands-on activities aimed at high school students to better educate students on the importance of technology in energy generation while avoiding or minimizing greenhouse gas emissions. The team will pair with regional MSI’s and tribal colleges to create research opportunities for underrepresented groups, such as Native American students, to encourage and empower them to pursue graduate degrees in engineering.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.