(239j) Effects of Doped N On the Reaction of Alkyne Hydrochlorination Catalyzed By Graphene Supported Au Based Catalyst
AIChE Annual Meeting
Tuesday, November 5, 2013 - 10:45am to 11:00am
Many studies have shown that the support can greatly affect the distribution and stability of the catalyst through the interfacial interaction. It is a trend to modify the support to improve the catalytic performance. The aim of our work is to reveal the effect mechanism of the support modification by N-doping on the reaction of alkyne hydrochlorination catalyzed by graphene supported Au based catalyst. This investigation will provide a theoretical basis of how to select optimum N-doped location and valence state to interact with the catalyst and improve the catalytic performance. And it is instructive to the experimental design of novel non-mercury catalysts with high performance.
The graphene edge has two types: zigzag-edge and armchair-edge. Herein, four different N-doped sites are considered in this study: graphitic N, pyridine N on zigzag edge(zigzag 6-N), pyrrolic(armchair 5-N) and pyridine N(armchair 6-N) on armchair. Our results are divided into three sections:(a) The effects of doped N and its location on the stability of Au based catalyst. (b) The effects of doped N and its location on the adsorption of reactants and product. (c) The effects of doped N and its location on the reaction paths and barriers.