DFT Insights into the Hydrodenitrogenation and Ring-Opening of Indole on an M (M = Ni, Pt, Ni–Pt) Slab Model

DFT Insights into the Hydrodenitrogenation and Ring-Opening of Indole on an M (M = Ni, Pt, Ni–Pt) Slab Model

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...

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Bibliographic Details
Main Authors: Cuiping Wang, Jinpeng Chu, Lianji Zhang, Yan Huang, Zhiqiang Zhang, Hao Chen, Hongqi Shi
Format: Article
Language:English
Published: MDPI AG 2021-10-01
Series:Symmetry
Subjects:
density functional theory
indole hydrodenitrogenation
M slab model
Online Access:https://www.mdpi.com/2073-8994/13/10/1950

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