Tuning the activity and selectivity of nitrogen reduction reaction on double-atom catalysts by B doping: A density functional theory study
Shuang Han, Xiumei Wei, Yuhong Huang, Jian‐Min Zhang, Jian Yang, Zhenduo Wang
Topics & Concepts
CatalysisElectrocatalystDensity functional theoryNitrogenMaterials scienceTransition metalMonolayerRedoxSelectivityDopingInorganic chemistryElectrochemistryPhysical chemistryNanotechnologyChemistryComputational chemistryElectrodeOrganic chemistryMetallurgyOptoelectronicsAmmonia Synthesis and Nitrogen ReductionAdvanced Photocatalysis TechniquesHydrogen Storage and Materials