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- Zhao, Chen Xu, et al. Show all 4 Authors
- The Journal of Physical Chemistry C 2017 v.121 no.36 pp. 19767-19773
- carbon dioxide; catalysts; cations; electrodes; formic acid; gases; hydrophilicity; hydrophobicity; lead; methodology; physical chemistry; reaction mechanisms; selectivity (chemistry); solvents
- ... The Pb electrode is the most efficient and selective catalyst in reducing CO₂ into HCOOH; however, the reaction mechanism remains elusive. Herein, we have investigated the mechanism of CO₂ electroreduction to HCOOH on the Pb(111) surface using density functional theory calculations. We find that the effects of solvation and cations lead to different active intermediates for CO₂ electroreduction (H ...
- Zhao, Chen-Xu, et al. Show all 4 Authors
- Journal of materials chemistry A 2019 v.7 no.14 pp. 8210-8217
- adsorption; carbon dioxide; carbon monoxide; catalysts; copper; density functional theory; energy; formic acid; graphene; hydrogen; methane; methane production
- ... The CO₂ electroreduction reaction (CRR) is impeded by the low selectivity and high limiting potential of catalysts. Embedding single metal catalysts (SMCs) in a two-dimensional substrate is a promising strategy to address these issues. Herein, we design a novel type of SMC based on two-dimensional InSe and transition metal atoms (M@2DInSe) using density functional theory calculations. Different fr ...