Origin and predictive principle for selective products of electrocatalytic carbon dioxide reduction
Lele Gong, Xiaowei Wang, Rahman Daiyan, Xiaofeng Zhu, Josh Leverett, Zhiyao Duan, Lipeng Zhang, Rose Amal, Liming Dai, Zhenhai Xia
Abstract
A computational method, based on DFT and electrical double-layer interface models with explicit hydrogen bonding, is developed to accurately predict potential-dependent reaction pathways, catalytic activity, and product selectivity of CO 2 reduction.
Topics & Concepts
Reduction (mathematics)SelectivityCatalysisCarbon dioxideInterface (matter)HydrogenSelective reductionProduct (mathematics)ChemistryMaterials scienceCombinatorial chemistryMoleculeChemical engineeringComputational chemistryOrganic chemistryMathematicsEngineeringGibbs isothermGeometryCO2 Reduction Techniques and CatalystsIonic liquids properties and applicationsElectrocatalysts for Energy Conversion