Study of H2O and HOCH2CH2OH Adsorption on the Relaxation Surface of β-Si3N4（0001） by Density Functional Theory

被引：0
|
作者：
彭新宇 [1 ]
王学业 [1 ]
王玲 [1 ]
谭援强 [2 ]
机构：
[1] Key Laboratory of Environmentally Friendly Chemistry and Applications of Ministry of Education,College of Chemistry,Xiangtan University
[2] College of Mechanical Engineering,Xiangtan University
来源：
结构化学 | 2008年 / 27卷 / 12期
基金：
中国国家自然科学基金;
关键词：
adsorption; density functional theory; β-silicon nitride; surface;
D O I：
10.14102/j.cnki.0254-5861.2008.12.004
中图分类号：
O647.31 [吸附理论];
学科分类号：
070304 ; 081704 ;
摘要：
Density functional theory(DFT) B3LYP method is used to theoretically investigate the adsorption conformations of H2O and glycol on the relaxation surface of β-Si3N4(0001) with cluster models.For H2O,the most stable structure is that adsorbed through the H atom lying above a N(3) site of the relaxation surface of β-Si3N4(0001);while for glycol,it is the one adsorbed via the H atom lying above the center of Si(2) and N(3) of the same relaxation surface.The adsorption energy,adsorption bond and transfer electrons of the two adsorbed substances prove that glycol is easy to be adsorbed on the relaxation surface of β-Si3N4(0001).
引用
收藏
页码：1439 / 1444
页数：6
相关论文
共 50 条
  • [21] Density functional theory study of the OH, Cl and H2O coadsorption on the step-defect Al2O3 film surface
    Zhang, Chuan-Hui
    Chen, Bao
    Jin, Ying
    JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY, 2018, 17 (01)
  • [22] A density functional theory study on the adsorption and dissociation of N2O on Cu2O(111) surface
    Sun, Bao-Zhen
    Chen, Wen-Kai
    Wang, Xia
    Lu, Chun-Hai
    APPLIED SURFACE SCIENCE, 2007, 253 (18) : 7501 - 7505
  • [23] Adsorption and dissociation of H2O on Al(111) surface by density functional theory calculation
    Guo, F. Y.
    Long, C. G.
    Zhang, J.
    Zhang, Z.
    Liu, C. H.
    Yu, K.
    APPLIED SURFACE SCIENCE, 2015, 324 : 584 - 589
  • [24] Adsorption and dissociation of H2 on the Cu2O(111) surface: A density functional theory study
    Zhang, Riguang
    Wang, Baojun
    Ling, Lixia
    Liu, Hongyan
    Huang, Wei
    APPLIED SURFACE SCIENCE, 2010, 257 (04) : 1175 - 1180
  • [25] Photoemission study of the (2 x 2) structure formed by H2O adsorption on the Zr(0001) surface
    Dudr, V.
    Sutara, F.
    Skala, T.
    Vondracek, A.
    Tsud, N.
    Matolin, V.
    Prince, K. C.
    Chab, V.
    SURFACE SCIENCE, 2006, 600 (18) : 3581 - 3585
  • [26] Kinetics and thermodynamics of H2O dissociation and CO oxidation on the Pt/WC (0001) surface: A density functional theory study
    Liang, Yuanyuan
    Chen, Litao
    Ma, Chun'an
    SURFACE SCIENCE, 2017, 656 : 7 - 16
  • [27] Adsorption of H2, Cl2, and HCl molecules on α-Cr2O3(0001) surfaces: A density functional theory investigation
    Nigussa, K. N.
    Nielsen, K. L.
    Borck, O.
    Stovneng, J. A.
    SURFACE SCIENCE, 2016, 653 : 211 - 221
  • [28] Density Function Theory Study on Adsorption and Dissociation of H2O on Pd Nanowire
    Lin, Ken-Huang
    Ju, Shin-Pon
    Chen, Hui-Lung
    Chen, Hsin-Tsung
    Weng, Meng-Hsiung
    Lin, Jenn-Sen
    Hsieh, Jin-Yuan
    Yang, Hsi-Wen
    Huang, Wen-Cheng
    JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY, 2013, 13 (02) : 813 - 818
  • [29] Adsorption of hydrated Fe(OH)2+on the kaolinite surface: A density functional theory study
    Wu, Hongqiang
    Miao, Yuqi
    Long, Qibang
    Yan, Huashan
    Li, Yong
    Qiu, Sen
    Wu, Hao
    Zhao, Guanfei
    Qiu, Tingsheng
    PHYSICOCHEMICAL PROBLEMS OF MINERAL PROCESSING, 2023, 59 (06):
  • [30] O2, CO2, and H2O Chemisorption on UN(001) Surface: Density Functional Theory Study
    Li, Ru-song
    He, Bin
    Wang, Fei
    Peng, Xu
    Wang, Hua
    CHINESE JOURNAL OF CHEMICAL PHYSICS, 2014, 27 (01) : 20 - 28
12345