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First-principle calculations on the structure, electronic property and catalytic activity for hydrogen evolution reaction of 2D transition-metal borides

Xin Liu, Xiaoli Ge, Dong Yao, Kun Fu, Fanbin Meng, Ruihao Si, Minghui Zhang, Xuewen Xu

2020Materials Chemistry and Physics62 citationsDOI

Topics & Concepts

Materials scienceElectronic structureHydrogenTransition metalBorideValence electronAb initioThermal stabilityValence (chemistry)Ab initio quantum chemistry methodsPhononMetalCatalysisChemical physicsComputational chemistryElectronChemistryCondensed matter physicsMoleculeOrganic chemistryPhysicsBiochemistryMetallurgyQuantum mechanicsComposite materialMXene and MAX Phase Materials2D Materials and ApplicationsGraphene research and applications
First-principle calculations on the structure, electronic property and catalytic activity for hydrogen evolution reaction of 2D transition-metal borides | Litcius