摘要：The hydrogenation of various sites of nickel molybdenum sulfide such as nickel (Ni)-sulfur (S)-edge, Ni-Molybdenum (Mo)-edge, corner, and brim sites were examined using density functional calculation with dispersion correction. The Fukui indices of 4,6-dimethyldibenzothiophene (4,6-DMDBT), the steady state, energy change, transition state, and reaction pathway during the hydrogenation of 4,6-DMDBT to tetrahydro-4,6DMDBT were calculated. The results showed that the most reactive hydrogenation route of 4,6-DMDBT was C2 -* C1 -* C3 -* C4, followed by C4 -* C3 -* C2 -* C1. The hydrogenation reaction coordinates showed that the Ni-S-edge and corner sites were energetically unfavorable for hydrogenation, while the brim sites were the most efficient sites. The desorption energy of tetrahydro-4,6-DMDBT from the Ni-Mo-edge sites is less restricted, followed by the brim sites. Additionally, the brim site could be immune to the stacking effect from the adjacent layer if the multilayered active phase was considered.

关键字：Hydrogenation; Brim; CUS; NiMoS; DFT

ISSN号：0927-0256

卷、期、页：卷: 259

发表日期：2025-09-01

影响因子：0.000000

期刊分区（SCI为中科院分区）：三区

收录情况：SCIE（科学引文索引网络版）,EI（工程索引）

发表期刊名称：COMPUTATIONAL MATERIALS SCIENCE

参与作者：刘晓东,杨宇洁,何航宇,胡丽君,颜学敏

第一作者：魏强

论文类型：期刊论文

论文概要：刘晓东,杨宇洁,何航宇,胡丽君,颜学敏,魏强，Density functional theory insights into the hydrogenation sites of nickel molybdenum sulfide for hydrodesulfurization，COMPUTATIONAL MATERIALS SCIENCE，2025，卷: 259

论文题目：Density functional theory insights into the hydrogenation sites of nickel molybdenum sulfide for hydrodesulfurization