DFT calculations of double vacancies MoS2 catalyzing water gas shift reaction: S vacancies as electron bridge promote electron transfer to H2O and CO molecules
Yue Du, Yue Meng, Guoxiang Pan, Hui Shen, Yiyang Yao, Bo Xie, Zheming Ni, Shengjie Xia
Topics & Concepts
Molybdenum disulfideVacancy defectElectron transferMoleculeChemistryDelocalized electronElectronAdsorptionWater-gas shift reactionHydrogenMolybdenumSulfurChemical physicsAtomic physicsPhotochemistryPhysical chemistryMaterials scienceInorganic chemistryCrystallographyPhysicsMetallurgyQuantum mechanicsOrganic chemistryAdvanced Photocatalysis Techniques2D Materials and ApplicationsMXene and MAX Phase Materials