A First-principles Investigation of The Adsorption of CO and NO Molecules on Germanene

被引：5
|
作者：
Al Fauzan, M. R. [1 ]
Astuti, W. D. [1 ]
Al Fauzan, G. [1 ]
Sholihun [2 ]
机构：
[1] Univ Gadjah Mada, Vocat Collage, Dept Elect Engn & Informat, Bulaksumur Yogyakarta 55281, Indonesia
[2] Univ Gadjah Mada, Fac Math & Nat Sci, Dept Phys, Bulaksumur Yogyakarta 55281, Indonesia
来源：
5TH INTERNATIONAL CONFERENCE ON ADVANCED MATERIALS SCIENCES AND TECHNOLOGY (ICAMST 2017) | 2018年 / 367卷
关键词：
CO molecule; electron density; germanene; NO molecule; SUPERCRITICAL-FLUID EXTRACTION;
D O I：
10.1088/1757-899X/367/1/012051
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
The adsorption of common pollutant gases on germanene is investigated using first-principles calculation by means of density functional theory. In this work, CO and NO molecules are used as pollutant gases. Our calculation results show that CO molecule is physisorbed on germanene, while NO molecule is chemisorbed since it opens band gap of germanene at the Dirac point. To investigate the mechanism of the adsorption process, we calculate the transfer of charges between germanene and gas molecules. In order to obtain understanding into the transformation of electron density upon the adsorption processes, Mulliken analysis is used to evaluate atomic charge of each atom. We found that electron charge of NO molecule obviously increased due to adsorption process, while CO molecule slightly increased.
引用
收藏
页数：6
相关论文
共 50 条
  • [21] First-Principles Study of Structural and Electronic Properties of Germanene
    Behera, Harihar
    Mukhopadhyay, Gautam
    SOLID STATE PHYSICS: PROCEEDINGS OF THE 55TH DAE SOLID STATE PHYSICS SYMPOSIUM 2010, PTS A AND B, 2011, 1349 : 823 - 824
  • [22] Adsorption studies of camphene and eucalyptol molecules on orthorhombic germanane nanosheet- A first-principles investigation
    Nagarajan, V.
    Bhuvaneswari, R.
    Chandiramouli, R.
    JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 2023, 119
  • [23] First Principles Investigation of Small Molecules Adsorption on Antimonene
    Meng, Rui-Shen
    Cai, Miao
    Jiang, Jun-Ke
    Liang, Qiu-Hua
    Sun, Xiang
    Yang, Qun
    Tan, Chun-Jian
    Chen, Xian-Ping
    IEEE ELECTRON DEVICE LETTERS, 2017, 38 (01) : 134 - 137
  • [24] First-principles study of CO adsorption on ZnO surfaces
    Meyer, B
    Marx, D
    JOURNAL OF PHYSICS-CONDENSED MATTER, 2003, 15 (02) : L89 - L94
  • [25] First-principles study of adsorption of methanethiol on Co(0001)
    Wang, LG
    Tsymbal, EY
    Jaswal, SS
    PHYSICAL REVIEW B, 2004, 70 (07) : 075410 - 1
  • [26] First-principles investigation of CO adsorption on Pt/Ge(001)-(4 x 2)
    Krivosheeva, A. V.
    Sanna, S.
    Schmidt, W. G.
    COMPUTATIONAL MATERIALS SCIENCE, 2010, 49 (04) : 895 - 898
  • [27] Adsorption of Toxic Heavy Metal Methylmercury (MeHg) on Germanene in Aqueous Environment: A First-Principles Study
    Fauzan, Muhammad Rifqi Al
    Satya, Trias Prima
    Setyawan, Galih
    Fahrurrozi, Imam
    Puspasari, Fitri
    Partini, Juliasih
    Sholihun, Sholihun
    INDONESIAN JOURNAL OF CHEMISTRY, 2021, 21 (06) : 1484 - 1490
  • [28] First-principles electronic functionalization of silicene and germanene by adatom chemisorption
    van den Broek, B.
    Houssa, M.
    Scalise, E.
    Pourtois, G.
    Afanas'ev, V. V.
    Stesmans, A.
    APPLIED SURFACE SCIENCE, 2014, 291 : 104 - 108
  • [29] First-principles calculations of magnetic properties of germanene under strain
    Luo, Min
    Xu, Yu-e
    FERROELECTRICS, 2019, 550 (01) : 173 - 182
  • [30] Electronic and thermal properties of germanene and stanene by first-principles calculations
    Zaveh, S. Jomehpour
    Roknabadi, M. R.
    Morshedloo, T.
    Modarresi, M.
    SUPERLATTICES AND MICROSTRUCTURES, 2016, 91 : 383 - 390
12345