Excellent catalytic activity of two-dimensional Ti2C and Ti2CT2 (T = O, F, OH) monolayers on hydrogen storage of MgH2: First-principles calculations
Zhuonan Huang, Yuqi Wang, Meiguang Zhang
Topics & Concepts
DehydrogenationMonolayerDensity functional theoryCatalysisHydrogen storageHydrideAb initioElectron transferMagnesium hydrideMaterials scienceMoleculeChemistryAdsorptionAb initio quantum chemistry methodsChemical engineeringChemical physicsPhysical chemistryHydrogenComputational chemistryNanotechnologyOrganic chemistryEngineeringMXene and MAX Phase MaterialsHydrogen Storage and MaterialsBoron and Carbon Nanomaterials Research