Computational screening of effective g-C<sub>3</sub>N<sub>4</sub> based single atom electrocatalysts for the selective conversion of CO<sub>2</sub>
Huiwen Zhu, Shuai Liu, Jiahui Yu, Quhan Chen, Xinyi Mao, Tao Wu
Abstract
. Furthermore, Bader charge analysis suggested that excessive electron transfer from TM leads to stronger adsorption of intermediates and high limiting potentials, which subsequently result in lower catalytic activity. This work provides theoretical insights into the effective screening of active and selective 2D material-based SACs which has the potential to significantly reduce the time and resources required for the discovery of novel electrocatalysts for the controlled formation of various products.
Topics & Concepts
CatalysisDensity functional theorySelectivityRedoxElectrochemistryTransition metalAtom (system on chip)Materials scienceLimitingElectron transferAdsorptionChemistryCombinatorial chemistryNanotechnologyInorganic chemistryComputational chemistryPhysical chemistryElectrodeOrganic chemistryEngineeringEmbedded systemMechanical engineeringComputer scienceCO2 Reduction Techniques and CatalystsAdvanced Photocatalysis TechniquesAdvanced Thermoelectric Materials and Devices