Significance of density functional theory (DFT) calculations for electrocatalysis of N<sub>2</sub>and CO<sub>2</sub>reduction reactions
Yingke Yang, Jiawen Wang, Yunpeng Shu, Yujin Ji, Huilong Dong, Youyong Li
Abstract
RR electrocatalysts. DFT calculations are performed to confirm the surface catalytic sites, evaluate the catalytic activity, reveal the possible reaction mechanisms, and design novel structures with high catalytic performance. By discussing the currently applied computational methods and conditions during the calculations, we outlined our concerns on the prospects and future challenges of DFT calculations in electrocatalysis studies.
Topics & Concepts
Density functional theoryElectrocatalystReduction (mathematics)CatalysisComputational chemistryChemistryThermodynamicsPhysical chemistryPhysicsMathematicsElectrochemistryOrganic chemistryElectrodeGeometryCO2 Reduction Techniques and CatalystsAmmonia Synthesis and Nitrogen ReductionCatalytic Processes in Materials Science