A theoretical study of the adsorption of oxalic acid on TiO2

被引：37
|
作者：
Fahmi, A
Minot, C
Fourre, P
Nortier, P
机构：
[1] UNIV PARIS 06, CHIM ORGAN THEOR LAB, URA 506 CNRS, F-75252 PARIS 05, FRANCE
[2] RHONE POULENC RECH, SERV SYNTH MINERALE, F-93308 AUBERVILLIERS, FRANCE
来源：
SURFACE SCIENCE | 1995年 / 343卷 / 03期
关键词：
ab initio quantum chemical methods and calculations; carboxylic acid; low index single crystal surfaces; titanium oxide;
D O I：
10.1016/0039-6028(95)00813-6
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：
This paper presents results of periodic Hartree-Fock calculations on the adsorption of oxalic acid on rutile and anatase TiO2 structures. One dimensional polymers are used as models for TiO2 bare surfaces. Oxalic acid undergoes dissociative adsorption leading to the oxalate bonded to two adjacent Ti atoms, which seems to be the most stable form of oxalic acid on TiO2 surfaces. The adsorption is stronger on the anatase polymer than on the rutile polymer and thus the crystal growth of TiO2, in the presence of oxalic acid, leads to the rutile structure.
引用
收藏
页码：261 / 272
页数：12
相关论文
共 50 条
  • [41] Adsorption characteristics and degradation mechanism of metronidazole on the surface of photocatalyst TiO2: A theoretical study
    Wang, Danyang
    Luo, Hui
    Liu, Liuxie
    Wei, Wei
    Li, Laicai
    APPLIED SURFACE SCIENCE, 2019, 478 : 896 - 905
  • [42] Theoretical study of the adsorption characteristics and the environmental influence of ornidazole on the surface of photocatalyst TiO2
    Ruolan Tan
    Zhongjian Lv
    Jing Tang
    Yiwei Wang
    Jianmin Guo
    Laicai Li
    Scientific Reports, 9
  • [43] Theoretical study of the adsorption characteristics and the environmental influence of ornidazole on the surface of photocatalyst TiO2
    Tan, Ruolan
    Lv, Zhongjian
    Tang, Jing
    Wang, Yiwei
    Guo, Jianmin
    Li, Laicai
    SCIENTIFIC REPORTS, 2019, 9 (1)
  • [44] Photocatalytic degradation of oxalic and dichloroacetic acid on TiO2 coated metal substrates
    Ivanova, Irina
    Schneider, Jenny
    Gutzmann, Henning
    Kliemann, Jan-Olliver
    Gaertner, Frank
    Klassen, Thomas
    Bahnemann, Detlef
    Mendive, Cecilia B.
    CATALYSIS TODAY, 2013, 209 : 84 - 90
  • [45] Photocatalytic oxidation of oxalic acid enhanced by silver deposition on a TiO2 surface
    Szabó-Bárdos, E
    Czili, H
    Horváth, A
    JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY, 2003, 154 (2-3) : 195 - 201
  • [46] Photocatalytic hydrogen generation and decomposition of oxalic acid over platinized TiO2
    Li, YX
    Lu, GX
    Li, SB
    APPLIED CATALYSIS A-GENERAL, 2001, 214 (02) : 179 - 185
  • [47] Oxalic acid sensors based on sol–gel nanostructured TiO2 films
    M. Morozova
    P. Kluson
    J. Krysa
    Ch. Gwenin
    O. Solcova
    Journal of Sol-Gel Science and Technology, 2011, 58 : 175 - 181
  • [48] Adsorption of phenylphosphonic acid on rutile TiO2(110)
    Koebl, Julia
    Wechsler, Daniel
    Kataev, Elmar Y.
    Williams, Federico J.
    Tsud, Nataliya
    Franchi, Stefano
    Steinrueck, Hans-Peter
    Lytken, Ole
    SURFACE SCIENCE, 2020, 698 (698)
  • [49] ADSORPTION OF ACID CATALYST ONTO TIO2 PIGMENTS
    MORRISON, WH
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1986, 192 : 51 - PMSE
  • [50] Acetic Acid Adsorption on Anatase TiO2(101)
    Grinter, David C.
    Nicotra, Marco
    Thornton, Geoff
    JOURNAL OF PHYSICAL CHEMISTRY C, 2012, 116 (21): : 11643 - 11651
12345