Citation: LI Shao-Ren, LU Xiao-Qing, ZHU Hou-Yu, GUO Wen-Yue. Mechanism of C―N Bond Cleavage in Aniline on MoP(001) Surface[J]. Acta Physico-Chimica Sinica, ;2016, 32(2): 465-473. doi: 10.3866/PKU.WHXB201511242 shu

Mechanism of C―N Bond Cleavage in Aniline on MoP(001) Surface

1.
College of Science, China University of Petroleum, Qingdao 266580, Shandong Province, P. R. China

Corresponding author: LU Xiao-Qing,
Received Date: 19 August 2015
Available Online: 16 November 2015
Fund Project: 国家自然科学基金(21303266) (21303266)中国石油科技创新基金(2013D-5006-0406)资助项目 (2013D-5006-0406)

Denitrogeneration of petroleum products can reduce NO_x emission during combustion, and relieve the poisoning of catalysts. Because of their high catalytic activities and excellent stabilities, transition metal phosphides exhibit great potential as novel, promising hydrodenitrogeneration (HDN) catalysts. Based on a periodic slab model, we investigated the adsorption and C―N bond cleavage mechanism of aniline on MoP(001) surface by density functional theory (DFT) calculations. The results show that aniline adsorption prefers a flat configuration, with larger adsorption energies, in which the C―C and C―N bonds are activated. The direct C―N bond cleavage mechanism of aniline proceeds mainly via deamination with co-adsorbed H₂, producing benzene and ammonia. The C―N bond cleavage mechanism for adsorbed cyclohexylamine proceeds via deamination, with co-adsorbed H, and the main products are cyclohexene and ammonia.
- Molybdenum phosphide,
- Aniline,
- Hydrodenitrogeneration,
- C―N bond,
- Density functional theory
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