摘要：To test the hydrodesulfurization (HDS) performance of nickel phosphide (Ni2P), a periodic Ni2P model consisting of multiple sites was established. A density functional theory (DFT) accounting for dispersion corrections was used to calculate the structures, energy changes and energy barriers of hydrogen dissociation and key elementary step of 4,6-dimethyldibenzothiophene (4,6-DMDBT) HDS via direct hydrodesulfurization (DDS) route and hydrogenation (HYD) route. The results show the hydrogen dissociation on one hcp site and one Ni-P bridge site is exothermic and with a moderate activation energy, which means good reductivity of Ni2P surface. The adsorption of 4,6-DMDBT is strongly exothermic than Co(Ni)MoS, thanks to the extra interaction between the molecule and Ni2P surface. The process of C–S bond cleavage of 4,6-DMDBT through DDS route is also exothermic and activated efficiently when the activated hydrogen is in the appropriate position. While for HYD route, it's a barrierless process with a tiny energy change when forming TH-4,6-DMDBT. Partial cycles of DDS and HYD were also calculated to understand the HDS mechanism. In addition, the HDS process over Ni2P has lots of advantages like adsorption strength, metal cations, accessibility of hydrogen, hydrogen transfer and sufficient sites for adsorption and reaction than that of Co(Ni)MoS. Hence, the Ni2P (001) surface is of great performance to catalyze HDS process, which makes Ni2P a promising next generation catalyst.
© 2019 Elsevier B.V.

ISSN号：0920-5861

卷、期、页：v 353,p39-46 SI

发表日期：2020-08-15

影响因子：5.825000

期刊分区（SCI为中科院分区）：二区

收录情况：SCI（科学引文索引印刷版）,EI（工程索引）,SCIE（科学引文索引网络版）

发表期刊名称：Catalysis Today

通讯作者：刘晓东,徐朱松,张鹏飞,刘帝

第一作者：魏强,周亚松

论文类型：期刊论文

论文概要：魏强,刘晓东,周亚松,徐朱松,张鹏飞,刘帝，A promising catalyst for hydrodesulfurization: Ni2P – A DFT study，Catalysis Today，2020，v 353,p39-46 SI

论文题目：A promising catalyst for hydrodesulfurization: Ni2P – A DFT study