Understanding the effect of transition metals and vacancy boron nitride catalysts on activity and selectivity for CO2 reduction reaction to valuable products: A DFT-D3 study
Tanabat Mudchimo, Kaito Takahashi, Poobodin Mano, Vannajan Sanghiran Lee, Thanyada Rungrotmongkol, Supawadee Namuangruk
Topics & Concepts
Vacancy defectTransition metalCatalysisDensity functional theoryValence electronDopingBoron nitrideMaterials scienceValence (chemistry)SelectivityMetalChemistryComputational chemistryElectronCrystallographyNanotechnologyPhysicsOptoelectronicsMetallurgyOrganic chemistryQuantum mechanicsBiochemistryCO2 Reduction Techniques and CatalystsAdvanced Photocatalysis TechniquesElectrocatalysts for Energy Conversion