Adsorption mechanisms of different toxic molecular gases on intrinsic C2N and Ti-C2N-V monolayer: a DFT study

被引：0
|
作者：
Yan Liu
Lifen Guo
机构：
[1] Sichuan University,Institute of Atomic and Molecular Physics
[2] Zhongyuan University of Technology,School of Electronic and Information
来源：
Journal of Molecular Modeling | 2022年 / 28卷
关键词：
Ti-C; N; Adsorption; Density functional theory; Chemical toxic gases; Doping;
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 on the possibility of using the C2N semiconductor segment for adsorption and detection of some chlorofluorocarbons; a DFT survey
    Altalbawy, Farag M. A.
    Alalaq, Iman Samir
    Jain, Vicky
    Roopashree, R.
    Hamid, Junainah Abd
    Chahar, Mamata
    Verma, Rajni
    Al-Tameemi, Ahmed Read
    Kadhum, Eftikhaar Hasan
    Khuder, Shahad Abdulhadi
    Alhadrawi, Merwa
    ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY, 2025, 31 (02):
  • [22] Enhanced Photocatalytic Water Splitting in a C2N Monolayer by C-Site Isoelectronic Substitution
    Kishore, M. R. Ashwin
    Ravindran, P.
    CHEMPHYSCHEM, 2017, 18 (12) : 1526 - 1532
  • [23] Assessing pristine and metal doped C2N monolayer as a nanocarriers for anticancer drug
    Saadh, Mohamed J.
    Abdullah, Zainab Younus
    Mohammed, Naseer M.
    Sharma, Pawan
    Kumar, Abhishek
    Kumar, M. Ravi
    Kumari, Bharti
    Merza, Muna S.
    Suliman, Muath
    PHYSICA B-CONDENSED MATTER, 2024, 695
  • [24] C2N: an excellent two-dimensional monolayer membrane for He separation
    Zhu, Lei
    Xue, Qingzhong
    Li, Xiaofang
    Wu, Tiantian
    Jin, Yakang
    Xing, Wei
    JOURNAL OF MATERIALS CHEMISTRY A, 2015, 3 (42) : 21351 - 21356
  • [25] Mild Binding of Protein to C2N Monolayer Reveals Its Suitable Biocompatibility
    Li, Baoyu
    Li, Weifeng
    Perez-Aguilar, Jose Manuel
    Zhou, Ruhong
    SMALL, 2017, 13 (12)
  • [26] Elastic and electronic properties of C2N monolayer: first-principles calculation
    Abdullahi, Yusuf Zuntu
    Yoon, Tiem Leong
    Lim, Thong Leng
    MATERIALS RESEARCH EXPRESS, 2019, 6 (02):
  • [27] Investigation the sensing behavior of pristine and Ti-doped C2N monolayer toward H2S gas
    Hadi, Mohammed Abdul
    Kadhim, Mustafa M.
    Abbas, Zainab Sabri
    Hachim, Safa K.
    Abdullaha, Sallal A. H.
    Rheima, Ahmed Mahdi
    INORGANIC CHEMISTRY COMMUNICATIONS, 2023, 150
  • [28] Catalytic Reduction of N2O by CO on Single-Atom Catalysts Au/C2N and Cu/C2N: A First-Principles Study
    Su, Shengyang
    Ma, Junmei
    Liu, Zhenhua
    Holiharimanana, Domoina
    Sun, Hao
    CATALYSTS, 2023, 13 (03)
  • [29] Adsorption Behaviors of Typical Proteins on BP, GR, and C2N Surfaces
    Liu, Ruirui
    Zhai, Honglin
    Meng, Yajie
    Zhu, Min
    Wen, Tao
    Jin, Nengzhi
    JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2021, 61 (03) : 1300 - 1306
  • [30] Ab initio study of the C plus HNC, N + C2H, H + C2N and H + CNC reactions
    Loison, J. C.
    Hickson, K. M.
    CHEMICAL PHYSICS LETTERS, 2015, 635 : 174 - 179
12345