Article ID Journal Published Year Pages File Type
5426124 Surface Science 2007 9 Pages PDF
Abstract

Density functional theory computations have been carried out on the adsorption of NO, NO2, pyridine and pyrrole on the α-Mo2C(0 0 0 1) surface for understanding the hydrodenitrogenation processes. On the Mo-terminated surface, NO decomposes into surface N and O, and NO2 dissociates into surface O and NO without any barriers, while the most stable adsorption modes of pyridine and pyrrole have π-face coordination over the three-fold molybdenum hollow sites with strongly destroyed aromatic systems. On the C-terminated surface, adsorbed surface species have been found for NO and NO2, while destroyed ring systems are found for pyridine and pyrrole. It is found that adsorption on the Mo-terminated surface is much stronger than that on the C-terminated surface.

Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
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