In-Silico Screening the Nitrogen Reduction Reaction on Single-Atom Electrocatalysts Anchored on MoS2
Liang Xu, Miao Xie, Hao Yang, Peiping Yu, Bingyun Ma, Tao Cheng, William A. Goddard
Topics & Concepts
CatalysisChemistrySelectivityElectrocatalystRedoxDensity functional theorySolvationSubstrate (aquarium)ElectrochemistryAdsorptionDesorptionCombinatorial chemistryInorganic chemistryMoleculeComputational chemistryPhysical chemistryElectrodeOrganic chemistryGeologyOceanographyAmmonia Synthesis and Nitrogen ReductionElectrocatalysts for Energy ConversionNanomaterials for catalytic reactions