物理化学学报Issue(2)：465-473,9.DOI:10.3866/PKU.WHXB201511242
MoP（001）表面苯胺C-N键断裂机理
Mechanism of C-N Bond Cleavage in Aniline on MoP(001) Surface
摘要
Abstract
Denitrogeneration of petroleum products can reduce NOx emission during combustion, and relieve the poisoning of catalysts. Because of their high catalytic activities and excel ent 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.关键词
磷化钼/苯胺/加氢脱氮/碳氮键/密度泛函理论Key words
Molybdenum phosphide/Aniline/Hydrodenitrogeneration/C-N bond/Density functional theory分类
化学化工引用本文复制引用
李邵仁,鲁效庆,朱后禹,郭文跃..MoP（001）表面苯胺C-N键断裂机理[J].物理化学学报,2016,(2):465-473,9.基金项目
The project was supported by the National Natural Science Foundation of China (21303266) and Petro China Innovation Foundation, China (2013D-5006-0406).国家自然科学基金(21303266)和中国石油科技创新基金(2013D-5006-0406)资助项目 （21303266）
