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
  • [1] Hydrogen cyanide catalytic hydrolysis mechanism by Al-doped graphene: A density functional theory study
    Yang, Fen
    Tian, Senlin
    Ning, Ping
    Wang, Borui
    Xiang, Yangcun
    Song, Xin
    Yang, Hao
    [J]. JOURNAL OF MOLECULAR MODELING, 2024, 30 (01)
  • [2] Acetaldehyde adsorption and detection: A density functional theory study on Al-doped graphene
    Serincay, Nazmiye
    Fellah, M. Ferdi
    [J]. VACUUM, 2020, 175
  • [3] Density functional theory study of Al-doped hematite
    Rivera, Richard
    Pinto, Henry P.
    Stashans, Arvids
    Piedra, Lorena
    [J]. PHYSICA SCRIPTA, 2012, 85 (01)
  • [4] A Density Functional Theory Study of Adsorption Ethionamide on the Surface of the Pristine, Si and Ga and Al-Doped Graphene
    Vessally, Esmail
    Musavi, Mahla
    Heravi, Poor
    Reza, Mohammad
    Hosseinian, Akram
    [J]. IRANIAN JOURNAL OF CHEMISTRY & CHEMICAL ENGINEERING-INTERNATIONAL ENGLISH EDITION, 2021, 40 (06): : 1720 - 1736
  • [5] Hydrochlorofluorocarbons Adsorption on Undoped and Al-Doped Graphene Nanoflakes by Using Density Functional Theory (DFT) Study
    Hassan, Ahmed J.
    [J]. RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY B, 2019, 13 (06) : 1064 - 1069
  • [6] Hydrochlorofluorocarbons Adsorption on Undoped and Al-Doped Graphene Nanoflakes by Using Density Functional Theory (DFT) Study
    [J]. Russian Journal of Physical Chemistry B, 2019, 13 : 1064 - 1069
  • [7] Density functional study of Al-doped Au clusters
    Zhao Li-Xia
    Feng Xiao-Juan
    Cao Ting-Ting
    Liang Xiao
    Luo You-Hua
    [J]. CHINESE PHYSICS B, 2009, 18 (07) : 2709 - 2718
  • [8] Density functional study of Al-doped Au clusters
    赵丽霞
    冯晓娟
    曹廷廷
    梁晓
    罗有华
    [J]. Chinese Physics B, 2009, 18 (07) : 2709 - 2718
  • [9] Hydrogen transfer effect and reaction mechanism for catalytic hydrolysis of HCN in ionic liquids: A density functional theory study
    Song, Xin
    Ning, Ping
    Li, Kai
    Sun, Xin
    Wang, Chi
    Sun, Lina
    [J]. CHEMICAL ENGINEERING JOURNAL, 2018, 348 : 630 - 636
  • [10] Non-Transition-Metal Catalytic System for N2 Reduction to NH3: A Density Functional Theory Study of Al-Doped Graphene
    Tian, Yong-Hui
    Hu, Shuangli
    Sheng, Xiaolan
    Duan, Yixiang
    Jakowski, Jacek
    Sumpter, Bobby G.
    Huang, Jingsong
    [J]. JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2018, 9 (03): : 570 - 576
12345