NSF-DFG Echem: CAS: Synergistic Experimental and Computational Approaches to Designing Electrocatalysts with Proton-Responsive Ligand Architectures

在化学系化学催化项目的支持下，罗格斯大学纽瓦克分校的Demyan Prokopchuk将设计用于产生化学燃料的电催化剂。以化学键的形式存储和释放电能是有吸引力的，因为其对于短期或长期燃料部署的可扩展性和灵活性。对能源密集型化学燃料的可持续生产进行基础研究，对于实现对环境负责的能源未来至关重要。为此，该研究计划将使用地球丰富的金属开发生物启发的电催化剂。为了加速电催化剂的开发，该计划将重点结合美国罗格斯大学实验化学家和德国波恩大学理论化学家的独特专业知识，了解反应机制。来自美国和德国机构的学生将参加跨境研究交流。与当地的玻璃吹制组织合作，为贫困青年将教授Prokopchuk与社区。本科生的参与将通过少数民族奖学金计划，暑期实习机会和上层化学研究项目融入这些研究工作。该项目是通过"NSF-DFG电合成和电催化牵头机构活动（NSF-DFG EChem）"机会授予的，这是一个涉及NSF和德国研究共同体（DFG）的合作招标。罗格斯大学纽瓦克分校的Demyan Prokopchuk将与德国波恩大学的合作者合作，设计用于化学燃料发电的地球丰富的金属基电催化剂。酶已经以显着的方式进化，以在温和的生物条件下使用被酶支架覆盖的地球丰富的金属（EAM）有效地和选择性地激活小分子。因此，诱导EAM在非生物条件下催化反应，同时复制其酶相关物的活性和效率仍然是基础科学竞技场的挑战。该计划将专注于在美国罗格斯大学设计具有生物启发胺官能化配体的合成易处理的均相EAM电催化剂，并将与计算数据集紧密结合，以指导与德国波恩大学合作者的实验室工作。实验和理论化学家之间的协同合作将通过使用最先进的量子化学方法来调查自由能景观。电催化剂的性能将通过了解反应机理和探测标度关系来评估。德国和美国大学的学生将参加国际研究交流。Prokopchuk博士将与社区接触，包括与当地玻璃吹制组织合作的贫困青年。本科生的参与将通过少数民族奖学金计划、暑期实习机会和高级化学研究项目融入这些研究工作中。该奖项反映了NSF的法定使命，并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，被认为值得支持。

With the support of the Chemical Catalysis program in the Division of Chemistry, Demyan Prokopchuk of Rutgers University-Newark will design electrocatalysts for generating chemical fuels. Storing and releasing electrical energy in the form of chemical bonds is attractive because of its scalability and flexibility for short or long term fuel deployment. Fundamental research into the sustainable production of energy-dense chemical fuels will be essential for an environmentally responsible energy future. To that end, this research program will develop biologically-inspired electrocatalysts using Earth-abundant metals. To accelerate electrocatalyst development, the program will focus on understanding reaction mechanisms by combining the unique expertise of experimental chemists at Rutgers in the US and theoretical chemists at the University of Bonn in Germany. Students from US and German institutions will participate in cross-border research exchanges. Partnering with a local glassblowing organization for underprivileged youth will engage Professor Prokopchuk with the community. Undergraduate participation will be integrated into these research efforts through minority scholarship programs, summer internship opportunities, and upper-level chemistry research projects. The project was awarded through the "NSF-DFG Lead Agency Activity in Electrosynthesis and Electrocatalysis (NSF-DFG EChem)" opportunity, a collaborative solicitation that involves NSF and Deutsche Forschungsgemeinschaft (DFG).In partnership with collaborators at the University of Bonn in Germany, Demyan Prokopchuk of Rutgers University-Newark will design earth-abundant metal-base electrocatalysts for chemical fuel generation. Enzymes have evolved in remarkable ways to efficiently and selectively activate small molecules under mild biological conditions using earth-abundant metals (EAMs) shrouded by enzymatic scaffolding. Thus, coaxing EAMs to catalyze reactions under abiotic conditions while replicating the activity and efficiency of their enzymatic relatives remains a challenge in the arena of fundamental science. This program will focus on designing synthetically tractable homogeneous EAM electrocatalysts with biologically-inspired amine functionalized ligands at Rutgers in the US and will be tightly coupled with computational datasets to guide laboratory efforts with collaborators at the University of Bonn in Germany. Synergistic cooperation between experimental and theoretical chemists will survey free energy landscapes by using state-of-the-art quantum chemical methods. Electrocatalyst performance will be assessed by understating reaction mechanisms and probing scaling relationships. Students from German and US institutions will participate in international research exchanges. Dr. Prokopchuk will engage with the community, including youth from underprivileged youth in partnership with a local glassblowing organization. Undergraduate participation will be integrated into these research efforts through minority scholarship programs, summer internship opportunities, and upper-level chemistry research projects.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.