Density Functional Theory Study of S-Edge Structures, Thiophene Adsorption, and Hydrodesulfurization Mechanisms on Triangular MoS2 Nanoclusters-Reference-Cited by-同舟云学术

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Density Functional Theory Study of S-Edge Structures, Thiophene Adsorption, and Hydrodesulfurization Mechanisms on Triangular MoS2 Nanoclusters

Published:2023-07-27 Issue: Volume: Page:
ISSN:1011-372X
Container-title:Catalysis Letters
language:en
Short-container-title:Catal Lett

Author:

Li Rui,Zhu Houyu,Liu Dongyuan,He Ping,Fan Yucheng,Zhao Wen,Lu Xiaoqing,Chi Yuhua,Ren Hao,Pan Yuan,Liu Yunqi,Guo Wenyue

Funder

Fundamental Research Funds for the Central Universities

National Natural Science Foundation of China

Taishan Scholars Program of Shandong Province

Publisher

Springer Science and Business Media LLC

Subject

General Chemistry,Catalysis

Link

https://link.springer.com/content/pdf/10.1007/s10562-023-04420-0.pdf

Reference46 articles.

1. Šarić M, Rossmeisl J, Moses PG (2018) Modeling the adsorption of sulfur containing molecules and their hydrodesulfurization intermediates on the co-promoted MoS2 catalyst by DFT. J Catal 358:131–140. https://doi.org/10.1016/j.jcat.2017.12.001

2. Besenbacher F, Brorson M, Clausen BS et al (2008) Recent STM, DFT and HAADF-STEM studies of sulfide-based hydrotreating catalysts: insight into mechanistic, structural and particle size effects. Catal Today 130:86–96. https://doi.org/10.1016/j.cattod.2007.08.009

3. Cristol S, Paul J, Payen E et al (2000) Theoretical study of the MoS2 (100) surface: a chemical potential analysis of sulfur and hydrogen coverage. J Phys Chem B 104:11220–11229. https://doi.org/10.1021/jp0023819

4. Cristol S, Paul JF, Schovsbo C et al (2006) DFT study of thiophene adsorption on molybdenum sulfide. J Catal 239:145–153. https://doi.org/10.1016/j.jcat.2006.01.015

5. Dzade NY, De Leeuw NH (2018) Adsorption and desulfurization mechanism of thiophene on layered FeS(001), (011), and (111) surfaces: a dispersion-corrected density functional theory study. J Phys Chem C 122:359–370. https://doi.org/10.1021/acs.jpcc.7b08711

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