【摘 要】
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Group VIB transition metal sulfides have widely industrial applications,such as solid lubricant,hydrogen storage,solar water splitting cells,petroleum refining catalyst and so on.The current study rep
【机 构】
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Department of Chemistry,Fuzhou University,Fuzhou,Fujian,350116,P.R.China
论文部分内容阅读
Group VIB transition metal sulfides have widely industrial applications,such as solid lubricant,hydrogen storage,solar water splitting cells,petroleum refining catalyst and so on.The current study represents a continuation of our research interest in developing model catalytic systems.Density functional theory(DFT)calculations are carried out to investigate the electronic and structural properties of sulfur-rich MS4-/0(M = Mo,W)clusters.Similar structures and bonding are expected for MoS4/MoS4-compared to those of W counterparts.Vertical electron detachment energies(VDEs)are calculated using the generalized Koopmans theorem by adding a correction term to the eigenvalues of the anions.Molecular orbital analyses are performed to analyze the chemical bonding in these clusters.
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