First-principles microkinetic simulations revealing the scaling relations and structure sensitivity of CO2hydrogenation to C1& C2oxygenates on Pd surfaces

Jun Ke, Yangdong Wang, Chuanming Wang

2021Catalysis Science & Technology12 citationsDOI

Abstract

CO2hydrogenation to alcohols and other oxygenates on Pd(211) and Pd(111) surfaces was studied by microkinetic modelling. Energy scaling relations on two surfaces were established. Activity plots as a function of reaction conditions were identified.

Topics & Concepts

OxygenateScalingCatalysisChemistrySensitivity (control systems)Function (biology)Computational chemistryPhysical chemistryThermodynamicsPhysicsOrganic chemistryBiologyGeometryMathematicsEngineeringElectronic engineeringEvolutionary biologyCatalysts for Methane ReformingCatalytic Processes in Materials ScienceCO2 Reduction Techniques and Catalysts

First-principles microkinetic simulations revealing the scaling relations and structure sensitivity of CO<sub>2</sub>hydrogenation to C<sub>1</sub>&amp; C<sub>2</sub>oxygenates on Pd surfaces

Abstract

Topics & Concepts

First-principles microkinetic simulations revealing the scaling relations and structure sensitivity of CO<sub>2</sub>hydrogenation to C<sub>1</sub>& C<sub>2</sub>oxygenates on Pd surfaces