Citation: Wang Bin, Wang Jianfu, Zhang Xiaofei, Chen Wenjie, Zhang Yongfan, Huang Xin. Theoretical Investigations on the Structures and the Chemical Bonding of NbMoS_n^-/0 (n=3~7) Clusters[J]. Acta Chimica Sinica, ;2017, 75(3): 307-320. doi: 10.6023/A16110578 shu

Theoretical Investigations on the Structures and the Chemical Bonding of NbMoS_n^-/0 (n=3~7) Clusters

a.
College of Chemistry, Fuzhou University, Fuzhou 350116
b.
College of Chemical Engineering and Material, Quanzhou Normal University, Quanzhou 362000

Corresponding author: Wang Bin, wangbin_100@fzu.edu.cn
Received Date: 1 November 2016

Fund Project: the National Natural Science Foundation of China 21371034the National Natural Science Foundation of China 21603117the Natural Science Foundation of Fuzhou University 2012-XY-6the National Natural Science Foundation of China 21373048the National Natural Science Foundation of China 21301030

Figures(15)

Recently, transition metal sulfides (TMS) have played an important role in many catalytic reactions. In particular, they are widely used in the petrochemical industry, such as the hydrodesulfurization (HDS) and the hydrodenitrogenation (HDN) processes. In this work, density functional theory (DFT) and coupled cluster theory[CCSD (T)] calculations were used to study the niobium-mixed di-nuclear molybdenum sulfide clusters NbMoS_n^-/0(n=3~7). In our calculations, their ground-state structures were determined and the effects of doping metal, adjusting the sulfur content (n) and changing the charge states of clusters were discussed on the geometries, electronic structures and chemical bonding of NbMoS_n^-/0(n=3~7). NbMoS_n^-/0(n=3~7) clusters can be viewed as linking different sulfur ligands to the NbMoS₂ four-membered rings. Among them, diverse poly-sulfur ligands, such as bridging S₂, terminal S₂ and terminal S₃ groups, emerged in the sulfur-rich clusters. Generalized Koopmans' Theorem was employed to predict the vertical detachment energies (VDEs), and simulate the corresponding anionic photoelectron spectra (PES). The first VDEs (VDE_1st) of NbMoS_n^-(n=3~6) increased gradually as a function of n, and then decreased suddenly when the sulfur content (n) reached 7. The VDE_1st reached the maximum by 4.69 eV when the sulfur content equaled to 6. The driving forces (-ΔG) of the reduction reactions between NbMoS_n^-/0(n=3~7) and H₂ were evaluated. The NbMoS₇^- anion with the terminal S₂^2- group yielded the negative value of ΔG, which indicated that the reaction is thermodynamically favored even at the room temperature. We predicted that doping niobium into the molybdenum sulfides may improve the emergence of S₂ group which may be helpful in producing the coordinatively unsaturated sites (CUS) under the H₂/H₂S atmosphere. Molecular orbital analyses are performed to improve our understanding on the structural evolution and the chemical bonding of NbMoS_n^-/0(n=3~7) clusters.
- transition metal sulfide cluster,
- density functional theory,
- structural evolution,
- simulation of photoelectron spectrum
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通讯作者: 陈斌, bchen63@163.com

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沈阳化工大学材料科学与工程学院沈阳 110142

Theoretical Investigations on the Structures and the Chemical Bonding of NbMoSn-/0 (n=3~7) Clusters

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通讯作者: 陈斌, bchen63@163.com

Theoretical Investigations on the Structures and the Chemical Bonding of NbMoS_n^-/0 (n=3~7) Clusters