Theoretical study on the reduction mechanism of CO<sub>2</sub> to HCOOH on Pd<sub>3</sub>Au: an explicit solvent model is essential
Ming Zheng, Xin Zhou, Yixin Wang, Gang Chen, Ming‐Xia Li
Abstract
The work function and d-band center of a catalyst together determine the catalytic activity of CO 2 reduction to formic acid. And it is necessary to consider the solvation effect using an explicit solvent model.
Topics & Concepts
Formic acidSolvationCatalysisReduction (mathematics)SolventWork (physics)ChemistryMechanism (biology)Solvent effectsComputational chemistryFunction (biology)Physical chemistryInorganic chemistryThermodynamicsPhysicsMathematicsOrganic chemistryQuantum mechanicsBiologyGeometryEvolutionary biologyCO2 Reduction Techniques and CatalystsCarbon dioxide utilization in catalysisCarbon Dioxide Capture Technologies