Density functional theory study of thiophene desulfurization and conversion of desulfurization products on the Ni(111) surface and Ni<sub>55</sub>cluster: implication for the mechanism of reactive adsorption desulfurization over Ni/ZnO catalysts
Houyu Zhu, Xin Li, Naiyou Shi, Xuefei Ding, Zehua Yu, Wen Zhao, Hao Ren, Yuan Pan, Yunqi Liu, Wenyue Guo
Abstract
Density functional theory calculations were performed to study thiophene desulfurization and conversion of desulfurization products on the Ni(111) surface and Ni<sub>55</sub>cluster.
Topics & Concepts
Flue-gas desulfurizationThiopheneDensity functional theoryAdsorptionCluster (spacecraft)CatalysisChemical engineeringChemistryInorganic chemistryMaterials scienceComputational chemistryOrganic chemistryEngineeringComputer scienceProgramming languageCatalysis and Hydrodesulfurization StudiesCatalytic Processes in Materials ScienceNanomaterials for catalytic reactions