DFT Insights into the Hydrodenitrogenation and Ring-Opening of Indole on an M (M = Ni, Pt, Ni–Pt) Slab Model
Cuiping Wang,
Jinpeng Chu,
Lianji Zhang,
Yan Huang,
Zhiqiang Zhang,
Hao Chen,
Hongqi Shi
Affiliations
Cuiping Wang
Key Laboratory for Functional Material, Educational Department of Liaoning Province, University of Science and Technology Liaoning, Anshan 114051, China
Jinpeng Chu
Key Laboratory for Functional Material, Educational Department of Liaoning Province, University of Science and Technology Liaoning, Anshan 114051, China
Lianji Zhang
Key Laboratory for Functional Material, Educational Department of Liaoning Province, University of Science and Technology Liaoning, Anshan 114051, China
Yan Huang
Key Laboratory for Functional Material, Educational Department of Liaoning Province, University of Science and Technology Liaoning, Anshan 114051, China
Zhiqiang Zhang
Key Laboratory for Functional Material, Educational Department of Liaoning Province, University of Science and Technology Liaoning, Anshan 114051, China
Hao Chen
Wuhan Second Ship Design and Research Institute, Wuhan 430064, China
Hongqi Shi
Wuhan Second Ship Design and Research Institute, Wuhan 430064, China
Density functional theory (DFT) calculation has been used to study the hydrodenitrogenation (HDN) and ring-opening of indole on an M (M = Ni, Pt, Ni–Pt) slab surface. The possible reaction pathway of indole hydrogenation has been investigated in order to reveal the bimetallic synergistic effects of an M slab surface. Compared to the mechanism of indole hydrogenation on an M slab surface, it was found that a PtNi(111) surface favors indole hydrogenation. According to the results of DFT calculation, it suggests that the bimetallic effect of the M surface plays an important role in indole hydrogenation.
