DFT insights into the stacking effects on HDS of 4,6-DMDBT on Ni-Mo-S corner sites
Xiaodong Liu, Qiang Wei, Wenbin Huang, Yasong Zhou, Pengfei Zhang, Zhusong Xu
Topics & Concepts
StackingMonolayerDensity functional theoryHydrodesulfurizationChemistryHydrogen bondSteric effectsBond cleavageCrystallographyCatalysisComputational chemistryMaterials scienceStereochemistryMoleculeOrganic chemistryBiochemistryCatalysis and Hydrodesulfurization StudiesNanomaterials for catalytic reactionsElectrocatalysts for Energy Conversion