Density functional theoretical study of the tungsten-doped In<sub>2</sub>O<sub>3</sub> catalyst for CO<sub>2</sub> hydrogenation to methanol
Rui Zou, Kaihang Sun, Chenyang Shen, Changjun Liu
Abstract
W doping makes CO 2 hydrogenation to methanol on In 2 O 3 kinetically more favorable based on DFT calculations.
Topics & Concepts
MethanolCatalysisTungstenFormateIndiumDensity functional theoryDopingChemistryVacancy defectOxygenPhotochemistryInorganic chemistryPhysical chemistryMaterials scienceCrystallographyComputational chemistryOrganic chemistryOptoelectronicsCatalysts for Methane ReformingCatalytic Processes in Materials ScienceCO2 Reduction Techniques and Catalysts