Adsorption of toxic gases on metal doped C3N monolayer: A theoretical study

被引：3
|
作者：
Xu, Chan [1 ]
Hu, Yongxin [1 ]
Wang, Wei [1 ]
Ma, Jianyi [1 ]
机构：
[1] Sichuan Univ, Inst Atom & Mol Phys, Chengdu 610065, Sichuan, Peoples R China
来源：
COMPUTATIONAL AND THEORETICAL CHEMISTRY | 2022年 / 1208卷
关键词：
NO; 2; SO; First principle calculation; C; 3; N; Adsorption; MAGNETIC-PROPERTIES; NO2; NH3; MOS2; SO2; MOLECULES; BEHAVIOR; CARBON; BORON; AL;
D O I：
10.1016/j.comptc.2021.113559
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
In this work, the adsorption properties of toxic gases (NOx and SO2) on metal (Ag, Cu, Al) doped C3N monolayer are studied by using the first principle calculation. To explore the possible application of doped C3N monolayer as NO2 and SO2 gases detection and capture materialsmetal, the structure and the adsorption behavior of gases in different doped C3N are studied along different directions. At the same time, we also consider the behavior of adsorption of gas molecules (H2O, N2, NO). The results show that metal doped C3N is a promising ideal material, which can be used as an ideal adsorbent and good sensing material for NOx and SO2.
引用
收藏
页数：8
相关论文
共 50 条
  • [41] Fe-doped C3N monolayer as a promising SAC for CO oxidation with low temperature and high reactivity
    Rao, Xiajin
    Si, Quanlong
    Shi, Ting
    Han, Xingbo
    Ma, Shouxiao
    COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2021, 1194
  • [42] Pd-decorated C3N monolayer as a potential toxic gas sensor in dry-type transformers: A first-principles study
    Gao, Lu
    Feng, Pinghui
    Sun, Yi
    Jia, Liangquan
    COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2022, 1209
  • [43] Investigating the effect of C3N membrane geometry on the separation and selectivity of gases
    Jafari, Maryam
    Mahmoudi, Jafar
    Sadeghzadeh, Sadegh
    COMPUTATIONAL MATERIALS SCIENCE, 2024, 233
  • [44] Theoretical insights into oxygen reduction reaction catalyzed by phosphorus-doped divacancy C3N nanosheet
    Mohammadi-rad, N.
    Sardroodi, J. J.
    Esrafili, M. D.
    JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 2020, 100 (100):
  • [45] CO2 electroreduction by transition metal-embedded two-dimensional C3N: A theoretical study
    Zhang, Jing
    Xu, Tongshuai
    Yuan, Di
    Tian, Junlong
    Ma, Dongwei
    JOURNAL OF CO2 UTILIZATION, 2021, 43
  • [46] The CO oxidation on Mn atom embedded in N vacancy of C3N monolayer: A DFT-D study
    Zhang, Yanxing
    Yan, Qingying
    Liu, Jinglin
    Lu, Zhansheng
    SURFACE SCIENCE, 2023, 734
  • [47] Fracture fingerprint of polycrystalline C3N nanosheets: Theoretical basis
    Bagheri, Babak
    Dehaghani, Maryam Zarghami
    Safa, Mohammad Esmaeili
    Zarrintaj, Payam
    Mashhadzadeh, Amin Hamed
    Ganjali, Mohammad Reza
    Saeb, Mohammad Reza
    JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 2021, 106
  • [48] Anisotropic optical properties induced by uniaxial strain of monolayer C3N: a first-principles study
    Chen, Qing-Yuan
    Liu, Ming-yang
    Cao, Chao
    He, Yao
    RSC ADVANCES, 2019, 9 (23) : 13133 - 13144
  • [49] Theoretical screening of highly efficient single-atom catalysts for nitrogen reduction based on a defective C3N monolayer
    Chen, Yibo
    Zhang, Xinyu
    Qin, Jiaqian
    Liu, Riping
    INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 2022, 47 (08) : 5292 - 5306
  • [50] Theoretical Study and Application of Doped 2D PbSe for Toxic Gases
    Zhang, Jiwei
    Pang, Jianhua
    Chen, Hui
    Wei, Guang
    Wei, Songrui
    Yan, Jin
    PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 2023, 260 (01):
12345