Catalytic oxidation mechanisms of carbon monoxide over single and double vacancy Cr-embedded graphene

被引：0
|
作者：
Guoliang Dai
Lei Chen
Xin Zhao
机构：
[1] Suzhou University of Science and Technology,Jiangsu Key Laboratory for Environment Functional Materials, School of Chemistry, Biology and Material Engineering
来源：
Journal of Materials Science | 2019年 / 54卷
关键词：
Double Vacancy (DV); Chromium Atoms; Eley Rideal (ER); Calculated Adsorption Energies; Graphene Substrate;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
The detailed catalytic oxidation mechanisms of CO over Cr-embedded graphene have been investigated by means of M06-2X density functional. Both models with chromium atom embedded in single and double vacancy (Cr-SV and Cr-DV) in a graphene sheet were considered. It is found that the CO oxidation on Cr-SV-graphene prefers to Langmuir–Hinshelwood (LH) mechanism, while the Cr-DV-graphene shows good catalytic activity toward the CO oxidation via the Eley–Rideal (ER) mechanism. The present results imply that the low-cost Cr-embedded graphene is a prospective catalyst for CO oxidation at room temperature.
引用
收藏
页码：1395 / 1408
页数：13
相关论文
共 50 条
  • [1] Catalytic oxidation mechanisms of carbon monoxide over single and double vacancy Cr-embedded graphene
    Dai, Guoliang
    Chen, Lei
    Zhao, Xin
    JOURNAL OF MATERIALS SCIENCE, 2019, 54 (02) : 1395 - 1408
  • [2] Catalytic oxidation mechanisms of carbon monoxide over single- and double-vacancy Mn-embedded graphene
    Luo, Mingming
    Liang, Zhao
    Chen, Mingwei
    Peera, Shaik Gouse
    Liu, Chao
    Yang, Hui
    Qi, Xiaopeng
    Liu, Juan
    Liang, Tongxiang
    NEW JOURNAL OF CHEMISTRY, 2020, 44 (22) : 9402 - 9410
  • [3] CO catalytic oxidation over graphene with double vacancy-embedded molybdenum: a DFT investigation
    Guoliang Dai
    Jiahui Liu
    Hui Qian
    Carbon Letters, 2019, 29 : 337 - 344
  • [4] CO catalytic oxidation over graphene with double vacancy-embedded molybdenum: a DFT investigation
    Dai, Guoliang
    Liu, Jiahui
    Qian, Hui
    CARBON LETTERS, 2019, 29 (04) : 337 - 344
  • [5] Investigation of carbon monoxide catalytic oxidation on vanadium-embedded graphene
    Tang, Ji-Yu
    Shen, Jia-Sheng
    Chen, Lei
    Jiang, Jia-Wei
    Lu, Jia
    Zhao, Xin
    Dai, Guo-Liang
    MONATSHEFTE FUR CHEMIE, 2018, 149 (08): : 1349 - 1356
  • [6] Investigation of carbon monoxide catalytic oxidation on vanadium-embedded graphene
    Ji-Yu Tang
    Jia-Sheng Shen
    Lei Chen
    Jia-Wei Jiang
    Jia Lu
    Xin Zhao
    Guo-Liang Dai
    Monatshefte für Chemie - Chemical Monthly, 2018, 149 : 1349 - 1356
  • [7] The Reactions of Carbon Monoxide Catalytic Oxidation on Ti and Zr-embedded Graphene, a DFT Study
    Xie, Fengming
    Jiang, Jiawei
    Tang, Jiyu
    Lu, Jia
    Dai, Guoliang
    Chen, Gangling
    MATERIALS SCIENCE-MEDZIAGOTYRA, 2019, 25 (02): : 129 - 134
  • [8] MECHANISMS OF CATALYTIC CARBON-MONOXIDE OXIDATION ON PT (110)
    BONZEL, HP
    KU, R
    SURFACE SCIENCE, 1972, 33 (01) : 91 - &
  • [9] Strain-controlled single Cr-embedded nitrogen-doped graphene achieves efficient nitrogen reduction
    Lin, Chao
    Liu, Xiaopeng
    Qu, Jiale
    Feng, Xiang
    Seh, Zhi Wei
    Wang, Tianshuai
    Zhang, Qianfan
    MATERIALS ADVANCES, 2021, 2 (17): : 5704 - 5711
  • [10] Catalytic Oxidation of Carbon Monoxide over Transition Metal Oxides
    Royer, Sebastien
    Duprez, Daniel
    CHEMCATCHEM, 2011, 3 (01) : 24 - 65
12345