Theoretical study on the reduction mechanism of CO2 to HCOOH on Pd3Au: an explicit solvent model is essential

Ming Zheng,Yixin Wang,Mingxia Li,Xin Zhou,Gang Chen

doi:10.1039/d2ta08552f

Theoretical study on the reduction mechanism of CO2 to HCOOH on Pd3Au: an explicit solvent model is essential

Ming Zheng, Yixin Wang + Show 3 more

https://doi.org/10.1039/d2ta08552f

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Journal: Journal of Materials Chemistry A	Publication Date: Jan 1, 2023
Citations: 8

Affiliation: Harbin Institute of Technology, Heilongjiang University, Ministry of Education of the People's Republic of China

#Catalytic Activity Of CO2 Reduction #Explicit Solvent Model #Explicit Model #Work Function #Solvation Effect #Theoretical Study #Activity Of Reduction #Activity Of CO2 Reduction #D-band Center #Solvent Model

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The work function and d-band center of a catalyst together determine the catalytic activity of CO2 reduction to formic acid. And it is necessary to consider the solvation effect using an explicit solvent model.

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Theoretical study on the reduction mechanism of CO2 to HCOOH on Pd3Au: an explicit solvent model is essential