Advanced Search

Citation: Shuanglin TIAN, Tinghong GAO, Yutao LIU, Qian CHEN, Quan XIE, Qingquan XIAO, Yongchao LIANG. First-principles study of adsorption of Cl2 and CO gas molecules by transition metal-doped g-GaN[J]. Chinese Journal of Inorganic Chemistry, ;2024, 40(6): 1189-1200. doi: 10.11862/CJIC.20230482 shu

First-principles study of adsorption of Cl2 and CO gas molecules by transition metal-doped g-GaN

  • Institute of Advanced Optoelectronic Materials and Technology, College of Big Data and Information Engineering, Guizhou University, Guiyang 550025, China

  • Corresponding author: Tinghong GAO, gaotinghong@sina.com
  • Received Date: 21 December 2023
    Revised Date: 31 March 2024

Figures(9)

  • The adsorption behaviors of intrinsic graphene-like GaN (g-GaN) and transition metal (TM) atom-doped g-GaN on Cl2 and CO gas molecules were systematically investigated using first-principles calculations based on density functional theory. The results show that the adsorption of both Cl2 and CO on the intrinsic g-GaN was physisorbed, and since the adsorption energies of both systems were positive, it indicates that the systems are unstable. On the contrary, the adsorption energies of Cl2 and CO upon adsorption on Fe- and Co-doped g-GaN were negative and small, and the adsorption system is stable. By analyzing the properties of the density of states, charge density difference, and energy band structure, it can be concluded that the introduction of transition metal atoms can effectively enhance the interaction between gas molecules and g-GaN.
  • 加载中
    1. [1]

      Novoselov K S, Geim A K, Morozov S V, Jiang D, Zhang Y, Dubonos S V, Grigorieva I V, Firsov A A. Electric field effect in atomically thin carbon films[J]. Science, 2004,306(5696):666-669. doi: 10.1126/science.1102896

    2. [2]

      Demon S Z N, Kamisan A I, Abdullah N, Noor S A M, Khim O K, Kasim N A M, Yahya M Z A, Manaf N A A, Azmi A F M, Halim N A. Graphene-based materials in gas sensor applications: A review[J]. Sensor Mater., 2020,32(2):759-777. doi: 10.18494/SAM.2020.2492

    3. [3]

      Zhou J, Tang R Z, Wang X Y, Zhang W Z, Zhuang X D, Zhang F. BN-heteroacene-cored luminogens with dual channel detection for fluoride anions[J]. J. Mater. Chem. C, 2016,4(6):1159-1164. doi: 10.1039/C5TC04139B

    4. [4]

      Feng B J, Ding Z J, Meng S, Yao Y G, He X Y, Cheng P, Chen L, Wu K H. Evidence of silicene in honeycomb structures of silicon on Ag(111)[J]. Nano Lett., 2012,12(7):3507-3511. doi: 10.1021/nl301047g

    5. [5]

      Kazemi A, Rodner M, Fadavieslam M R, Kaushik P D, Ivanov I G, E riksson J, Syvjrvi M, Yakimova R, Yazdi G R. The effect of Cl- and N-doped MoS2 and WS2 coated on epitaxial graphene in gas-sensing applications[J]. Surf. Interfaces, 2021,25101200. doi: 10.1016/j.surfin.2021.101200

    6. [6]

      Mak K F, Shan J. Photonics and optoelectronics of 2D semiconductor transition metal dichalcogenides[J]. Nat. Photonics, 2016,10(4):216-226. doi: 10.1038/nphoton.2015.282

    7. [7]

      Pulkin A, Yazyev O V. Controlling the quantum spin hall edge states in two-dimensional transition metal dichalcogenides[J]. J. Phys. Chem. Lett., 2020,11(17):6964-6969. doi: 10.1021/acs.jpclett.0c00859

    8. [8]

      Goel N, Kumar M. Recent advances in ultrathin 2D hexagonal boron nitride based gas sensors[J]. J. Mater. Chem. C, 2021,9(5):1537-1549. doi: 10.1039/D0TC05855F

    9. [9]

      Suvansinpan N, Hussain F, Zhang G, Chiu C H, Cai Y, Zhang Y W. Substitutionally doped phosphorene: Electronic properties and gas sensing[J]. Nanotechnology, 2016,27(6)065708. doi: 10.1088/0957-4484/27/6/065708

    10. [10]

      Wang S K, Ren C D, Tian H Y, Yu J, Sun M L. MoS2/ZnO van der Waals heterostructure as a high-efficiency water splitting photocatalyst: A first-principles study[J]. Phys. Chem. Chem. Phys., 2018,20(19):13394-13399. doi: 10.1039/C8CP00808F

    11. [11]

      Cho A J, Kwon J Y. Hexagonal boron nitride for surface passivation of two-dimensional van der Waals heterojunction solar cells[J]. ACS Appl. Mater. Interfaces, 2019,11(43):39765-39771. doi: 10.1021/acsami.9b11219

    12. [12]

      Zhang M, Biesold G M, Lin Z Q. A multifunctional 2D black phosphorene-based platform for improved photovoltaics[J]. Chem. Soc. Rev., 2021,50(23):13346-13371. doi: 10.1039/D1CS00847A

    13. [13]

      He J J, Li S. Two-dimensional Janus transition-metal dichalcogenides with intrinsic ferromagnetism and half-metallicity[J]. Comput. Mater. Sci., 2018,152:151-157. doi: 10.1016/j.commatsci.2018.05.049

    14. [14]

      Li D W, Sun S, Xiao Z Y, Song J F, Shao D F, Tsymbal E Y, Ducharme S, Hong X. Giant Transport anisotropy in ReS2 revealed via nanoscale conducting-path control[J]. Phys. Rev. Lett., 2021,127(13)136803. doi: 10.1103/PhysRevLett.127.136803

    15. [15]

      Al Balushi Z Y, Wang K, Ghosh R K, Vila R A, Eichfeld S M, Caldwell J D, Qin X, Lin Y C, DeSario P A, Stone G, Subramanian S, Paul D F, Wallace R M, Datta S, Redwing J M, Robinson J A. Two-dimensional gallium nitride realized via graphene encapsulation[J]. Nat. Mater., 2016,15(11):1166-1171. doi: 10.1038/nmat4742

    16. [16]

      ZHAI H Y, ZOU Z L, LI M Y, ZHANG L Y, ZHOU W J. Synthesis of boron and phosphorus co-doped Fe-Co bimetallic materials for electrocatalytic oxygen evolution[J]. Chinese J. Inorg. Chem., 2023,39(4):627-636.  

    17. [17]

      BAI Y Y, WANG C S, LI J H, LIU X X, CHU X F, LIANG S M. La3+ doped CaFe2O4 materials: Preparation and detection of ultra low concentrations of formaldehyde at room temperature[J]. Chinese J. Inorg. Chem., 2023,39(10):1898-1904. doi: 10.11862/CJIC.2023.160

    18. [18]

      Xiao Z Z, Xu Z Y, Wang J M. Solution phase synthesis of bimetallic (Sn/Ni) doped porous silicon microspheres with electrochemical lithium storage[J]. Chinese J. Inorg. Chem., 2023,39(6):1031-1041.

    19. [19]

      DUAN W Y, CHENG Y H, HU J S, MA X G, PEI L. Schottky barrier of blue phosphorus/graphene heterostructure regulated by the adsorption of oxygen atoms[J]. Chinese J. Inorg. Chem., 2023,39(10):1980-1990.  

    20. [20]

      CHEN R, WANG Y F, WANG Y X, LIANG Q, XIE Q. First-principles study of transition metal atoms X (X=Mn, Tc, Re) doped two- dimensional WS2 materials[J]. Acta Phys. Sin., 2021,70(12)127301.  

    21. [21]

      Zhou Q X, Ju W W, Su X Y, Yong Y L, Li X H. Adsorption behavior of SO2 on vacancy-defected graphene: A DFT study[J]. J. Phys. Chem. Solids, 2017,109:40-45. doi: 10.1016/j.jpcs.2017.05.007

    22. [22]

      Cui Z, Wang X, Ding Y C, Li E L, Bai K F, Zheng J S, Liu T. Adsorption of CO, NH3, NO, and NO2 on pristine and defective g-GaN: Improved gas sensing and functionalization[J]. Appl. Surf. Sci., 2020,530147275. doi: 10.1016/j.apsusc.2020.147275

    23. [23]

      Chen G X, Li H F, Wang D D, Li S Q, Fan X B, Zhang J M. Adsorption of toxic gas molecules on pristine and transition metal doped hexagonal GaN monolayer: A first-principles study[J]. Vacuum, 2019,165:35-45. doi: 10.1016/j.vacuum.2019.04.001

    24. [24]

      Roohi H, Ardehjani N A. Transition metals (Fe, Ni and Zn) doped GaN nanosheets and their adsorption performance towards SO2 and NO2 toxic gases: A DFT-D approach[J]. Mater. Chem. Phys., 2022,291126713. doi: 10.1016/j.matchemphys.2022.126713

    25. [25]

      Kresse G, Joubert D. From ultrasoft pseudopotentials to the projector augmented-wave method[J]. Phys. Rev. B, 1999,59(3):1758-1775. doi: 10.1103/PhysRevB.59.1758

    26. [26]

      Kresse G, Hafner J. Ab initio molecular-dynamics simulation of the liquid-metal-amorphous-semiconductor transition in germanium[J]. Phys. Rev. B, 1994,49(20):14251-14269. doi: 10.1103/PhysRevB.49.14251

    27. [27]

      Kresse G, Hafner J. Ab initio molecular dynamics for liquid metals[J]. Phys. Rev. B, 1993,47(1):558-561. doi: 10.1103/PhysRevB.47.558

    28. [28]

      Kresse G, Furthmüller J. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set[J]. Comput. Mater. Sci., 1996,6(1):15-50. doi: 10.1016/0927-0256(96)00008-0

    29. [29]

      Kresse G, Furthmüller J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set[J]. Phys. Rev. B, 1996,54(16):11169-11186. doi: 10.1103/PhysRevB.54.11169

    30. [30]

      Blochl P E. Projector augmented-wave method[J]. Phys. Rev. B, 1994,50(24):17953-17979. doi: 10.1103/PhysRevB.50.17953

    31. [31]

      Perdew J P, Burke K, Ernzerhof M. Generalized gradient approximation made simple[J]. Phys. Rev. Lett., 1996,77(18):3865-3868. doi: 10.1103/PhysRevLett.77.3865

    32. [32]

      Grimme S, Antony J, Ehrlich S, Krieg H. A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu[J]. J. Chem. Phys., 2010,132(15)154104. doi: 10.1063/1.3382344

    33. [33]

      Monkhorst H J, Pack J D. Special points for Brillouin-zone integrations[J]. Phys. Rev. B, 1976,13(12):5188-5192. doi: 10.1103/PhysRevB.13.5188

    34. [34]

      WU Y Y, LI W, REN Q Y, LI J Z, XU W, XU J. First-principles study on adsorption of gas molecules by metal Sc modified Ti2CO2[J]. Acta Phys. Sin., 2024,73(7)073101.  

    35. [35]

      Ganji M D, Sharifi N, Ardjmand M, Ahangari M G. Pt-decorated graphene as superior media for H2S adsorption: A first-principles study[J]. Appl. Surf. Sci., 2012,261:697-704. doi: 10.1016/j.apsusc.2012.08.083

    36. [36]

      Zaboli M, Raissi H. DFT and MD study of adsorption sensitivity of aluminium phosphide nanotube towards some air pollutant gas molecules[J]. Mol. Simul., 2017,43(9):675-690. doi: 10.1080/08927022.2017.1295453

    37. [37]

      Tang W, Sanville E, Henkelman G. A grid-based Bader analysis algorithm without lattice bias[J]. J. Phys.-Condens. Matter, 2009,21(8)084204. doi: 10.1088/0953-8984/21/8/084204

    38. [38]

      Chen G X, Li H F, Yang X, Wen J Q, Pang Q, Zhang J M. Adsorption of 3d transition metal atoms on graphene-like gallium nitride monolayer: A first-principles study[J]. Superlattices Microstruct., 2018,115:108-115. doi: 10.1016/j.spmi.2018.01.023

    39. [39]

      Shu H B, Zhao M L, Sun M L. Theoretical study of GaN/BP van der Waals nanocomposites with strain-enhanced electronic and optical properties for optoelectronic applications[J]. ACS Appl. Nano Mater., 2019,2(10):6482-6491. doi: 10.1021/acsanm.9b01422

    40. [40]

      Gui Y A, Hu X Y, Zhu S P, Chen X P. A DFT study of transition metal (Ag, Au, Co) modified SnS2 monolayer for the detection and adsorption of the representative gases (NH3, Cl2, and C2H2) in greenhouses[J]. Mater. Today Commun., 2022,33104618. doi: 10.1016/j.mtcomm.2022.104618

    41. [41]

      Roohi H, Ardehjani N A. Adsorption behaviour of NO, NO2, CO and CS2 molecules on the surface of carbon-doped gallium nitride nanosheet: A DFT study[J]. Surf. Sci., 2022,717121988. doi: 10.1016/j.susc.2021.121988

  • 加载中
    1. [1]

      Jie Ma , Jianxiang Wang , Jianhua Yuan , Xiao Liu , Yun Yang , Fei Yu . The regulating strategy of hierarchical structure and acidity in zeolites and application of gas adsorption: A review. Chinese Chemical Letters, 2024, 35(11): 109693-. doi: 10.1016/j.cclet.2024.109693

    2. [2]

      Peng XU , Shasha WANG , Nannan CHEN , Ao WANG , Dongmei YU . Preparation of three-layer magnetic composite Fe3O4@polyacrylic acid@ZiF-8 for efficient removal of malachite green in water. Chinese Journal of Inorganic Chemistry, 2024, 40(3): 544-554. doi: 10.11862/CJIC.20230239

    3. [3]

      Zeyu XU , Anlei DANG , Bihua DENG , Xiaoxin ZUO , Yu LU , Ping YANG , Wenzhu YIN . Evaluation of the efficacy of graphene oxide quantum dots as an ovalbumin delivery platform and adjuvant for immune enhancement. Chinese Journal of Inorganic Chemistry, 2024, 40(6): 1065-1078. doi: 10.11862/CJIC.20240099

    4. [4]

      Jingke LIU , Jia CHEN , Yingchao HAN . Nano hydroxyapatite stable suspension system: Preparation and cobalt adsorption performance. Chinese Journal of Inorganic Chemistry, 2024, 40(9): 1763-1774. doi: 10.11862/CJIC.20240060

    5. [5]

      Fugui XI , Du LI , Zhourui YAN , Hui WANG , Junyu XIANG , Zhiyun DONG . Functionalized zirconium metal-organic frameworks for the removal of tetracycline from water. Chinese Journal of Inorganic Chemistry, 2025, 41(4): 683-694. doi: 10.11862/CJIC.20240291

    6. [6]

      Wenhao Feng , Chunli Liu , Zheng Liu , Huan Pang . In-situ growth of N-doped graphene-like carbon/MOF nanocomposites for high-performance supercapacitor. Chinese Chemical Letters, 2024, 35(12): 109552-. doi: 10.1016/j.cclet.2024.109552

    7. [7]

      Yan Wang , Huixin Chen , Fuda Yu , Shanyue Wei , Jinhui Song , Qianfeng He , Yiming Xie , Miaoliang Huang , Canzhong Lu . Oxygen self-doping pyrolyzed polyacrylic acid as sulfur host with physical/chemical adsorption dual function for lithium-sulfur batteries. Chinese Chemical Letters, 2024, 35(7): 109001-. doi: 10.1016/j.cclet.2023.109001

    8. [8]

      Muhammad Riaz ,  Rakesh Kumar Gupta ,  Di Sun ,  Mohammad Azam ,  Ping Cui . Selective adsorption of organic dyes and iodine by a two-dimensional cobalt(II) metal-organic framework. Chinese Journal of Structural Chemistry, 2024, 43(12): 100427-100427. doi: 10.1016/j.cjsc.2024.100427

    9. [9]

      Yu Deng , Yan Liu , Yonghui Deng , Jinsheng Cheng , Yidong Zou , Wei Luo . In situ sulfur-doped mesoporous tungsten oxides for gas sensing toward benzene series. Chinese Chemical Letters, 2024, 35(7): 108898-. doi: 10.1016/j.cclet.2023.108898

    10. [10]

      Jichun Li , Zhengren Wang , Yu Deng , Hongxiu Yu , Yonghui Deng , Xiaowei Cheng , Kaiping Yuan . Construction of mesoporous silica-implanted tungsten oxides for selective acetone gas sensing. Chinese Chemical Letters, 2024, 35(11): 110111-. doi: 10.1016/j.cclet.2024.110111

    11. [11]

      Xiaoyan Peng ,  Xuanhao Wu ,  Fan Yang ,  Yefei Tian ,  Mingming Zhang ,  Hongye Yuan . Gas sensors based on metal-organic frameworks: challenges and opportunities. Chinese Journal of Structural Chemistry, 2024, 43(3): 100251-100251. doi: 10.1016/j.cjsc.2024.100251

    12. [12]

      Xiao Li , Wanqiang Yu , Yujie Wang , Ruiying Liu , Qingquan Yu , Riming Hu , Xuchuan Jiang , Qingsheng Gao , Hong Liu , Jiayuan Yu , Weijia Zhou . Metal-encapsulated nitrogen-doped carbon nanotube arrays electrode for enhancing sulfion oxidation reaction and hydrogen evolution reaction by regulating of intermediate adsorption. Chinese Chemical Letters, 2024, 35(8): 109166-. doi: 10.1016/j.cclet.2023.109166

    13. [13]

      Deshuai Zhen , Chunlin Liu , Qiuhui Deng , Shaoqi Zhang , Ningman Yuan , Le Li , Yu Liu . A review of covalent organic frameworks for metal ion fluorescence sensing. Chinese Chemical Letters, 2024, 35(8): 109249-. doi: 10.1016/j.cclet.2023.109249

    14. [14]

      Ruikui YAN , Xiaoli CHEN , Miao CAI , Jing REN , Huali CUI , Hua YANG , Jijiang WANG . Design, synthesis, and fluorescence sensing performance of highly sensitive and multi-response lanthanide metal-organic frameworks. Chinese Journal of Inorganic Chemistry, 2024, 40(4): 834-848. doi: 10.11862/CJIC.20230301

    15. [15]

      Cunjun Li , Wencong Liu , Xianlei Chen , Liang Li , Shenyu Lan , Mingshan Zhu . Adsorption and activation of peroxymonosulfate on BiOCl for carbamazepine degradation: The role of piezoelectric effect. Chinese Chemical Letters, 2024, 35(10): 109652-. doi: 10.1016/j.cclet.2024.109652

    16. [16]

      Yuxin Wang , Zhengxuan Song , Yutao Liu , Yang Chen , Jinping Li , Libo Li , Jia Yao . Methyl functionalization of trimesic acid in copper-based metal-organic framework for ammonia colorimetric sensing at high relative humidity. Chinese Chemical Letters, 2024, 35(6): 108779-. doi: 10.1016/j.cclet.2023.108779

    17. [17]

      Yueyue WEI , Xuehua SUN , Hongmei CHAI , Wanqiao BAI , Yixia REN , Loujun GAO , Gangqiang ZHANG , Jun ZHANG . Two Ln-Co (Ln=Eu, Sm) metal-organic frameworks: Structures, magnetism, and fluorescent sensing sulfasalazine and glutaraldehyde. Chinese Journal of Inorganic Chemistry, 2024, 40(12): 2475-2485. doi: 10.11862/CJIC.20240193

    18. [18]

      Shuqi Yu , Yu Yang , Keisuke Kuroda , Jian Pu , Rui Guo , Li-An Hou . Selective removal of Cr(Ⅵ) using polyvinylpyrrolidone and polyacrylamide co-modified MoS2 composites by adsorption combined with reduction. Chinese Chemical Letters, 2024, 35(6): 109130-. doi: 10.1016/j.cclet.2023.109130

    19. [19]

      Jiaxuan Wang , Tonghe Liu , Bingxiang Wang , Ziwei Li , Yuzhong Niu , Hou Chen , Ying Zhang . Synthesis of polyhydroxyl-capped PAMAM dendrimer/silica composites for the adsorption of aqueous Hg(II) and Ag(I). Chinese Chemical Letters, 2024, 35(12): 109900-. doi: 10.1016/j.cclet.2024.109900

    20. [20]

      Fengxing Liang , Yongzheng Zhu , Nannan Wang , Meiping Zhu , Huibing He , Yanqiu Zhu , Peikang Shen , Jinliang Zhu . Recent advances in copper-based materials for robust lithium polysulfides adsorption and catalytic conversion. Chinese Chemical Letters, 2024, 35(11): 109461-. doi: 10.1016/j.cclet.2023.109461

Get Citation
PDF
XML
Metrics
  • PDF Downloads(2)
  • Abstract views(309)
  • HTML views(31)

通讯作者: 陈斌, bchen63@163.com
  • 1. 

    沈阳化工大学材料科学与工程学院 沈阳 110142

  1. 本站搜索
  2. 百度学术搜索
  3. 万方数据库搜索
  4. CNKI搜索
Address：Zhongguancun North First Street 2,100190 Beijing, PR China Tel: +86-010-82449177-888
Powered By info@rhhz.net

/

DownLoad:  Full-Size Img  PowerPoint
Return