EAPSI: Computational Screening of Metal Alloys for the Electrochemical Reduction of CO2 to Fuels

发现一种将二氧化碳减少为燃料的有效和选择性催化剂是朝着可持续能源生产迈出的重要一步，有利于加强国家能源独立，并允许将可再生能源纳入目前的能源基础设施。在这项研究中，严格的量子力学计算将用于筛选金属合金中的二氧化碳还原催化剂。该研究将与新加坡南洋理工大学的苏海斌博士合作进行，他是纳米颗粒系统化学反应建模方面的知名专家。目前，铜是唯一已知的还原CO2超过2电子还原的电催化剂。然而，效率和选择性都不足以实现工业规模应用。在本研究中，将在特定的pH值和应用潜力下筛选CO2还原材料。选择甲酸形成金属作为宿主衬底，用不同的金属原子取代其中一个表面金属原子，形成单原子合金（SAA），用于目标反应。为了提高效率，需要适度施加电位。在这样的电位范围内，甲酸形成金属不会产生不希望的副产品，如氢气和CO，从而提供吸附的氢原子来激活CO2。通过在单金属原子位置上使用不同的过渡金属，可以优化其对CO2的还原活性和选择性。为了确定金属合金的稳定性，金属-金属相互作用将与苏博士合作进行评估。该奖项是东亚和太平洋暑期研究所项目的一部分，由美国国家科学基金会和新加坡国家研究基金会共同资助，支持一名美国研究生的暑期研究。

Discovering an efficient and selective catalyst for CO2 reduction to fuels is an important step towards sustainable energy production, for the benefits of reinforcing national energy independence and allowing the integration of renewable energy sources to current energy infrastructures. In this study rigorous quantum mechanical calculations will be employed to screen for CO2 reduction catalysts in metal alloys. The research will be conducted in collaboration with Dr. Haibin Su, a noted expert on modeling chemical reactions in nanoparticle systems, at Nanyang Technological University in Singapore. Currently, copper is the only known electrocatalyst that reduce CO2 beyond 2-electron reduction. However, neither efficiency nor selectivity are sufficient for industrial scale application. In this study, CO2 reduction materials will be screened under specific pH and applied potentials. Formate forming metals will be chosen as the host substrate and one of the surface metal atom will be replaced by a different metal atom to form single-atom alloys (SAA) for targeted reactions. For the purpose of high efficiency, moderately applied potentials are required. At such a potential range, formate forming metals will not produce undesired by-products like hydrogen gas and CO, thus providing adsorbed hydrogen atoms to activate CO2. By using different transition metals at the single metal atom site, the activity as well as the selectivity towards CO2 reduction can be optimized. To determine the stability of the metal alloy, metal-metal interactions will be evaluated in collaboration with Dr. Su. This award, under the East Asia and Pacific Summer Institutes program, supports summer research by a U.S. graduate student is jointly funded by NSF and the National Research Foundation of Singapore.