A theoretical study of the ability of 2D monolayer Au (111) to activate gas molecules
Long Lin, Longbin Yan, Chaozheng He, Linwei Yao, Kun Xie, Ruixin Chen, Linghao Zhu, Jingtao Huang, Jingwen Sun, Junwu Zhu, Zhanying Zhang
Topics & Concepts
MonolayerAdsorptionMoleculeAtomic orbitalChemistryOrbital hybridisationvan der Waals forceDensity functional theoryChemical physicsCatalysisMolecular orbitalNatural bond orbitalComputational chemistryPhysical chemistryMolecular orbital theoryPhysicsElectronOrganic chemistryBiochemistryQuantum mechanicsGraphene research and applicationsCatalytic Processes in Materials Science2D Materials and Applications