Molybdenum phosphide as an o-propylaniline hydrodenitrogenation catalyst: a first principles study |
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Authors: | Milman Victor Winkler Björn Gomperts Roberto |
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Institution: | Accelrys, 334 Cambridge Science Park, Cambridge CB4 0WN, UK. vmilman@accelrys.com |
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Abstract: | 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. |
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Keywords: | adsorption catalysis density functional calculations hydrodenitrogenation |
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