二氧化碳重整
合理设计
甲烷
催化作用
焦炭
密度泛函理论
过程(计算)
工艺工程
烧结
材料科学
生化工程
化学工程
化学
纳米技术
计算机科学
计算化学
合成气
冶金
有机化学
工程类
操作系统
作者
Oualid Alioui,Michaël Badawi,Alessandro Erto,Mohammed A. Amin,Vineet Tirth,Byong‐Hun Jeon,Saiful Islam,Marco Balsamo,Mirella Virginie,Barbara Ernst,Yacine Benguerba
标识
DOI:10.1080/01614940.2021.2020518
摘要
In recent years, Density Functional Theory (DFT) simulations have been utilized to gain insight into the Dry Reforming of Methane (DRM) process. It enables new and improved management of current reactions, acquiring extra information about specific elements of the catalytic process, and developing practical methods for rational in silico catalyst design. This study covers the significance of DFT and current research on Ni-based catalysts in the DRM process, including the reaction mechanism, coke production, metal sintering, and metal support interactions. The DFT tool may explain the catalytic characteristics of Ni-based catalysts and their relationship with their catalytic performances, which are necessary tools for a rational design of appropriate catalytic systems for DRM applications.
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