5 years ago

Computational Discovery of Nickel-Based Catalysts for CO2 Reduction to Formic Acid

Computational Discovery of Nickel-Based Catalysts for CO2 Reduction to Formic Acid
Zhengzheng Chen, Zhonglong Zhao, Gang Lu
Electrochemical reduction of CO2 into chemical fuels is crucial to clean energy production and environment remediation. First-principles calculations are performed to elucidate reaction mechanism of CO2 reduction to formic acid on Ni-based catalysts. The origin of CO poisoning is examined and a novel design strategy is proposed to eliminate CO poisoning. Three design criteria are derived based on which computational screening is performed to identify several Ni-based near-surface-alloys (NSAs) with both high selectivity and reactivity. The effect of elastic strain on CO2 reduction is studied on these NSAs. We predict that Ni/Ti, Cu/Ni, and strained Cu/Ni NSAs could lead to highly selective and efficient production of formic acid.

Publisher URL: http://dx.doi.org/10.1021/acs.jpcc.7b06895

DOI: 10.1021/acs.jpcc.7b06895

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