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

EAPSI：用于将二氧化碳电化学还原为燃料的金属合金的计算筛选

• 批准号: 1713994
• 负责人: Yufeng Huang
• 金额: $ 0.54万
• 依托单位: Huang Yufeng
• 依托单位国家: 美国
• 项目类别: Fellowship Award
• 财政年份: 2017
• 资助国家: 美国
• 起止时间: 2017-06-01 至 2018-05-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1713994&HistoricalAwards=false
• 关键词: EAPSI; Computational; Screening; Metal; Alloys

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.

发现一种有效和有选择性的催化剂，将二氧化碳还原为燃料，是实现可持续能源生产的重要一步，有利于加强国家能源独立，并使可再生能源与现有能源基础设施相结合。在这项研究中，严格的量子力学计算将被用来筛选金属合金中的CO2还原催化剂。这项研究将与新加坡南洋理工大学的著名纳米颗粒系统化学反应建模专家苏海滨博士合作进行。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用于工业规模应用。在本研究中，CO2还原材料将在特定的pH值和外加电位下进行筛选。甲酸盐形成金属将被选择作为主体基底，并且表面金属原子之一将被不同的金属原子取代以形成用于靶向反应的单原子合金（SAA）。为了达到高效率的目的，需要适度地施加电势。在这样的电势范围下，形成甲酸盐的金属将不会产生不期望的副产物如氢气和CO，从而提供吸附的氢原子以活化CO2。通过在单个金属原子位点使用不同的过渡金属，可以优化对CO2还原的活性以及选择性。为了确定金属合金的稳定性，将与苏博士合作评估金属-金属相互作用。该奖项是在东亚和太平洋夏季研究所计划下，由NSF和新加坡国家研究基金会共同资助，支持美国研究生的夏季研究。