Hydrogen cyanide catalytic hydrolysis mechanism by Al-doped graphene: A density functional theory study

被引：0
|
作者：
Fen Yang
Senlin Tian
Ping Ning
Borui Wang
Yangcun Xiang
Xin Song
Hao Yang
机构：
[1] Kunming University of Science and Technology,Faculty of Environmental Science and Engineering
来源：
Journal of Molecular Modeling | 2024年 / 30卷
关键词：
Hydrogen cyanide; Catalytic hydrolysis; Al-doped graphene; Reaction mechanism; Density functional theory;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
引用
收藏
相关论文
共 50 条
  • [21] Investigation of ferromagnetism in Al-doped 4H-SiC by density functional theory
    Yu, Lin
    Jin, Hao
    Liu, Donghong
    Dai, Ying
    Guo, Meng
    Huang, Baibiao
    Zhang, Zhenkui
    CHEMICAL PHYSICS LETTERS, 2010, 496 (4-6) : 276 - 279
  • [22] A Density Functional Theory Study on Graphene Triple Doped with Ga, Ge, P, Si, and Al
    Serincay, Nazmiye
    Fellah, M. Ferdi
    RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A, 2022, 96 (SUPPL 1) : S77 - S86
  • [23] A Density Functional Theory Study on Graphene Triple Doped with Ga, Ge, P, Si, and Al
    Nazmiye Serinçay
    M. Ferdi Fellah
    Russian Journal of Physical Chemistry A, 2022, 96 : S77 - S86
  • [24] Adsorbing CNCl on pristine, C-, and Al-doped boron nitride nanotubes: A density functional theory study
    Mohammadi, Mohsen Doust
    Abdullah, Hewa Y.
    Biskos, George
    Bhowmick, Somnath
    COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2023, 1220
  • [25] Oxygen reduction reaction mechanism on nitrogen-doped graphene: A density functional theory study
    Yu, Liang
    Pan, Xiulian
    Cao, Xiaoming
    Hu, P.
    Bao, Xinhe
    JOURNAL OF CATALYSIS, 2011, 282 (01) : 183 - 190
  • [26] Hydrogen Storage Mechanism in Sodium-Based Graphene Nanoflakes: A Density Functional Theory Study
    Tachikawa, Hiroto
    Yi, Heewon
    Iyama, Tetsuji
    Yamasaki, Shuhei
    Azumi, Kazuhisa
    HYDROGEN, 2022, 3 (01): : 43 - 52
  • [27] Density functional theory study on the catalytic degradation mechanism of polystyrene
    Huang, Jinbao
    Cheng, Xiaocai
    Meng, Hanxian
    Pan, Guiying
    Wang, Shengquan
    Wang, Daiqiang
    AIP ADVANCES, 2020, 10 (08)
  • [28] Gamma-butyrolactone drug detection by Al-doped BC3 nanotubes: A density functional theory study
    Wang Ling-Yan
    Liu Ai-min
    Hamreh, Sajad
    JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 2020, 99 (99):
  • [29] Study on Electronic and Optical Properties of Al-doped ZnS from Density Function Theory
    Wu, Ailing
    Guan, Li
    Gu, Tingkun
    Feng, Peiyuan
    RESOURCES AND SUSTAINABLE DEVELOPMENT, PTS 1-4, 2013, 734-737 : 2405 - +
  • [30] Mechanism of formaldehyde oxidation catalyzed by doped graphene single atom catalysts: Density functional theory study
    Liu, Sitong
    Niu, Shengli
    Liu, Jiangwei
    Wang, Dong
    Wang, Yongzheng
    Han, Kuihua
    MOLECULAR CATALYSIS, 2022, 528
12345