DFT insights into hydrogen activation on the doping Ni2P surfaces under the hydrodesulfurization condition
Gang Wang, Yu Shi, Jinlin Mei, Chengkun Xiao, Di Hu, Kebin Chi, Shanbin Gao, Aijun Duan, Peng Zheng
Topics & Concepts
Density functional theoryAdsorptionTransition metalHydrogenNickelCharge densityChemistryDopingHydrogen atomAtom (system on chip)Materials sciencePhysical chemistryCrystallographyInorganic chemistryComputational chemistryCatalysisOrganic chemistryAlkylPhysicsEmbedded systemComputer scienceQuantum mechanicsOptoelectronicsCatalysis and Hydrodesulfurization StudiesCatalytic Processes in Materials ScienceNanomaterials for catalytic reactions