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Molybdenum Phosphide as an o ‐Propylaniline Hydrodenitrogenation Catalyst: A First Principles Study
Author(s) -
Milman Victor,
Winkler Björn,
Gomperts Roberto
Publication year - 2004
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.200400510
Subject(s) - hydrodenitrogenation , hydrogenolysis , phosphide , catalysis , adsorption , chemistry , molybdenum , density functional theory , inorganic chemistry , computational chemistry , organic chemistry , hydrodesulfurization
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 CN bond.