Catalytic CO Oxidation by Single Atom Catalysts of Transition Metal-doped ?3-Borophene: A First Principles Study

被引：1
|
作者：
Lian, Yihong [1 ,2 ,4 ]
Wei, Jing [1 ,4 ]
Zhang, Minyi [1 ,4 ]
Li, Chunsen [1 ,3 ,4 ]
机构：
[1] Chinese Acad Sci, Fujian Inst Res Struct Matter, State Key Lab Struct Chem, Fuzhou 350002, Fujian, Peoples R China
[2] Fujian Normal Univ, Coll Phys & Energy, Fuzhou 350117, Peoples R China
[3] Fujian Prov Key Lab Theoret & Computat Chem, Xiamen 361005, Fujian, Peoples R China
[4] Univ Chinese Acad Sci, Fujian Coll, Fuzhou 350002, Fujian, Peoples R China
来源：
CHEMISTRY LETTERS | 2023年 / 52卷 / 04期
关键词：
DFT; CO oxidation; (3)-Borophene; TOTAL-ENERGY CALCULATIONS; FINDING SADDLE-POINTS; PLANE-WAVE; OXIDES; BORON;
D O I：
10.1246/cl.230040
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
Density functional theory was used to investigate the effect of.3-borophene-based single atom catalysts for CO oxidation. Eley-Rideal (ER) and Langmuir-Hinshelwood (LH) mechanisms were investigated to explore the catalytic oxidation activity of CO molecules in the presence of single atom catalysts. Our calculations indicate that Fe@Bx(3) and Co@Bx(3) have good catalytic oxidation effects for CO oxidation with energy barriers of 0.64 eV and 0.62 eV, respectively.
引用
收藏
页码：249 / 253
页数：5
相关论文
共 50 条
  • [41] Enhancement of sodium-sulfur battery's performance through transition metal single-atom catalysts on β12 borophene substrate: First-principles calculations
    Zhang, Panyu
    Jiang, Liyuan
    Jiang, Xiaoli
    Zhao, Xinxin
    Wu, Jianbao
    JOURNAL OF ENERGY STORAGE, 2024, 88
  • [42] First Principles Investigation of NH3 and NO2 Adsorption on Transition Metal-Doped Single-Walled Carbon Nanotubes
    Chanukorn Tabtimsai
    Banchob Wanno
    Apinya Utairueng
    Phongchat Promchamorn
    Ukrit Kumsuwan
    Journal of Electronic Materials, 2019, 48 : 7226 - 7238
  • [43] Transition Metal-Doped Boron Phosphide Monolayer in Lithium-Sulfur Batteries with Anchoring Ability and Catalytic Performance: A First-Principles Study
    Jia, Xixi
    Bai, Lina
    Zhang, Mingyi
    Niu, Li
    JOURNAL OF PHYSICAL CHEMISTRY C, 2023, 127 (40): : 19963 - 19972
  • [44] First-principles study of adsorption of Cl2 and CO gas molecules by transition metal-doped g-GaN
    Tian Shuanglin
    Gao Tinghong
    Liu Yutao
    Chen Qian
    Xie Quan
    Xiao Qingquan
    Liang Yongchao
    CHINESE JOURNAL OF INORGANIC CHEMISTRY, 2024, 40 (06) : 1189 - 1200
  • [45] Transition metal-doped α-borophene as potential oxygen and hydrogen evolution electrocatalyst: A density functional theory study
    Zhang, Peng
    Xu, Xuejian
    Song, Erhong
    Hou, Xiuli
    Yang, Xuejing
    Mi, Jianli
    Huang, Jun
    Stampfl, Catherine
    CATALYSIS COMMUNICATIONS, 2020, 144
  • [46] Nitrogen reduction reaction enhanced by single-atom transition metal catalysts on functionalized graphene: A first-principles study
    Senthamaraikannan, Thillai Govindaraja
    Lim, Dong-Hee
    INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 2024, 72 : 449 - 461
  • [47] Dehydrogenation of Ammonia Borane with transition metal-doped Co-B alloy catalysts
    Fernandes, R.
    Patel, N.
    Miotello, A.
    Jaiswal, R.
    Kothari, D. C.
    INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 2012, 37 (03) : 2397 - 2406
  • [48] First-principles study of CO catalytic oxidation on Pd-doped single wall boron nitride nanotube
    Xu, Hong
    Ni, Ke
    Li, Xiao-kun
    Zhu, Sheng
    Fan, Guo-hong
    COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2017, 1115 : 37 - 44
  • [49] Enhanced catalytic performance of transition metal-doped Cr2O3 catalysts for propane dehydrogenation: A microkinetic modeling study
    Zhang, Rui
    Chang, Qing-Yu
    Ma, Fang
    Zeeshan, Muhammad
    Yang, Ming-Lei
    Sui, Zhi-Jun
    Chen, De
    Zhou, Xing-Gui
    Zhu, Yi-An
    CHEMICAL ENGINEERING JOURNAL, 2022, 446
  • [50] First-principles investigation of metal-doped cubic BaTiO3
    Yang, Fan
    Lin, Shiwei
    Yang, Liang
    Liao, Jianjun
    Chen, Yongjun
    Wang, Cai-Zhuang
    MATERIALS RESEARCH BULLETIN, 2017, 96 : 372 - 378
12345