Milman Victor, Winkler Björn, Gomperts Roberto
Accelrys, 334 Cambridge Science Park, Cambridge CB4 0WN, UK.
Chemistry. 2004 Dec 3;10(24):6279-84. doi: 10.1002/chem.200400510.
MoP has been shown experimentally to be an active catalyst in the hydrodenitrogenation of o-propylaniline. We investigate the structure and the energetics of the o-propylaniline adsorption on the Mo-terminated MoP(001) surface. Detailed information on the structure of the free MoP(001) surface and on the structure and adsorption energy of o-propylaniline on MoP(001) is obtained by using density functional theory. The transition state, reaction path, and the energy barrier are reported for one of the branches of the HDN reaction network that leads to the formation of propylbenzene by hydrogenolysis of the C-N bond.
实验表明，MoP是邻丙基苯胺加氢脱氮反应中的一种活性催化剂。我们研究了邻丙基苯胺在Mo端接的MoP(001)表面上的吸附结构和能量。通过使用密度泛函理论，获得了关于自由MoP(001)表面结构以及邻丙基苯胺在MoP(001)上的结构和吸附能的详细信息。报道了加氢脱氮反应网络中一个分支的过渡态、反应路径和能垒，该分支通过C-N键的氢解形成丙苯。
