催化作用
金属
密度泛函理论
氧化物
色散(光学)
兴奋剂
材料科学
氧化还原
水煤气变换反应
选择性
化学工程
纳米技术
化学
无机化学
计算化学
冶金
有机化学
光学
物理
工程类
光电子学
作者
Myeong Gon Jang,Sinmyung Yoon,Dongjae Shin,Hyung Jun Kim,Rui Huang,Euiseob Yang,Jihun Kim,Kug‐Seung Lee,Kwangjin An,Jeong Woo Han
标识
DOI:10.1021/acscatal.2c00476
摘要
For oxide-supported metal catalysts, support reducibility and metal dispersion are the key factors to determine the activity and selectivity in many essential reactions involving redox process. Herein, we tuned the exposed surface atoms of the catalyst by facet control and doping methods, which were simultaneously applied to boost the reducibility and metal dispersion of an oxide support. Pd supported on Cu-doped CeO2 (Pd/CDC) for water–gas shift reaction (WGSR) was considered a model system; Cu was doped into the cubic and octahedral CeO2 enclosed with (100) and (111) facets, respectively. By a systematic combination of density functional theory calculations and experimental analyses, the WGSR activity of the Pd/CDC cube was verified to synergistically increase by more than just the sum of the morphology and Cu doping effects. The effect of each tuning method on the activity was further investigated from a mechanistic perspective. This work presents a rational design knowledge to enhance the catalytic activity that can be extended to a wide range of supported metal systems.
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