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- Title
Density Functional Theory Study of S-Edge Structures, Thiophene Adsorption, and Hydrodesulfurization Mechanisms on Triangular MoS<sub>2</sub> Nanoclusters.
- Authors
Li, Rui; Zhu, Houyu; Liu, Dongyuan; He, Ping; Fan, Yucheng; Zhao, Wen; Lu, Xiaoqing; Chi, Yuhua; Ren, Hao; Pan, Yuan; Liu, Yunqi; Guo, Wenyue
- Abstract
Edge structures, thiophene adsorption and hydrodesulfurization (HDS) mechanisms are investigated on the S-edge of triangular MoS2 nanoclusters using density functional theory. The calculated formation energies for different S coverages on the S-edge suggest that the formation of coordinative unsaturated site at the vertex and edge-I (close to the vertex) sites is preferred over the edge-II (away from the vertex) sites. The adsorption of thiophene on the top site of Mo atom mainly occurs at the edge-I, whereas bridge adsorption occurs at the edge-II. The 92% and 50% S-edge coverages involve relatively larger adsorption energies (− 0.68 and − 0.79 eV) among all the possible adsorption configurations. On the S edge with 92% S coverage, the hydrogenation route is more favorable, producing 1-butene. On the S edge with 50% S coverage, the direct desulfurization route is preferred, yielding butadiene. These findings deepen the understanding of edge structures of MoS2 nanoclusters and the corresponding HDS mechanisms for MoS2-based HDS catalysts.
- Subjects
DENSITY functional theory; DESULFURIZATION; ADSORPTION (Chemistry); MOLYBDENUM sulfides; THIOPHENES
- Publication
Catalysis Letters, 2024, Vol 154, Issue 4, p1385
- ISSN
1011-372X
- Publication type
Article
- DOI
10.1007/s10562-023-04420-0