Theory-guided development of homogeneous catalysts for the reduction of CO<sub>2</sub>to formate, formaldehyde, and methanol derivatives
Hanna H. Cramer, Shubhajit Das, Matthew D. Wodrich, Clémence Corminbœuf, Christophe Werlé, Walter Leitner
Abstract
Computational volcano plots are used to predict selectivity in the context of (first-row) transition metal-catalyzed CO 2 reduction. The expected trends were tested experimentally and allowed for systematic improvement of the catalyst.
Topics & Concepts
FormateFormaldehydeCatalysisContext (archaeology)MethanolHomogeneousSelectivityReduction (mathematics)Transition metalDensity functional theoryChemistryMethyl formateCombinatorial chemistryComputational chemistryMaterials scienceOrganic chemistryThermodynamicsMathematicsPhysicsGeologyPaleontologyGeometryCarbon dioxide utilization in catalysisCO2 Reduction Techniques and CatalystsCatalysis and Oxidation Reactions