Ab initio calculations on the early growth state of Pt on TiO2(110) rutile and the role of CO molecule

被引：3
|
作者：
Yongprapat, Sarayut [2 ]
Therdthianwong, Supaporn [3 ]
Kritayakornupong, Chinapong [1 ]
机构：
[1] King Mongkuts Univ Technol Thonburi, Dept Chem, Fac Sci, Bangkok 10140, Thailand
[2] King Mongkuts Univ Technol Thonburi, Div Energy, Joint Grad Sch Energy & Environm, Bangkok 10140, Thailand
[3] King Mongkuts Univ Technol Thonburi, Dept Chem Engn, Bangkok 10140, Thailand
来源：
COMPUTATIONAL MATERIALS SCIENCE | 2008年 / 44卷 / 02期
关键词：
Ab initio calculation; Pt growth; Pt/TiO2; CO adsorption;
D O I：
10.1016/j.commatsci.2008.04.020
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
The growth of Pt on rutile TiO2 (110) and its interaction with CO were investigated by means of ab initio calculations. The hydrogen-saturated cluster approach was employed to model the neutral TiO2 surface. The interaction of Pt atoms was evaluated at three possible adsorption sites on the rutile surface. The most stable adsorption site of Pt atoms was at the O hollow site where calculations were performed with the B3LYP and HF methods; the MP2 method resulted in Pt atoms being most stable at Ti hollow sites. The interactions of square planar and square pyramidal Pt clusters with TiO2 explain the tendency of Pt to grow in islands. The tendency towards monolayer formation found under CO exposure at low growth temperature originated from the higher mobility of Pt atoms and lower strain within the cluster in the presence of CO. The adsorption of CO on Pt was weakened by the presence of an interaction between Pt and TiO2. (C) 2008 Elsevier B.V. All rights reserved.
引用
收藏
页码：536 / 541
页数：6
相关论文
共 50 条
  • [21] Ab INITIO STUDY OF NEUTRAL OXYGEN VACANCIES IN RUTILE TiO2
    Plugaru, R.
    Artigas, M.
    Plugaru, N.
    CAS: 2008 INTERNATIONAL SEMICONDUCTOR CONFERENCE, PROCEEDINGS, 2008, : 249 - +
  • [22] The Ab Initio Studies of NO Chemisorption on TiO2（110） Surface
    WU LiMing\ ZHANG YongFan\ LI Yi\ LI JunQian\ ZHOU LiXin\= (Department of Chemistry
    Chinese Journal of Structural Chemistry, 1999, (04) : 68 - 73
  • [23] The ab initio studies of NO chemisorption on TiO2(110) Surface
    Wu, LM
    Zhang, YF
    Li, Y
    Li, JQ
    Zhou, LX
    CHINESE JOURNAL OF STRUCTURAL CHEMISTRY, 1999, 18 (04) : 304 - 309
  • [24] O deficiency in the rutile TiO2 (110) surface:: Ab initio quantum chemical investigation of the electronic properties
    Von Oertzen, GU
    Gerson, AR
    INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2006, 106 (09) : 2054 - 2064
  • [25] Ab Initio Study of the Atomic Level Structure of the Rutile TiO2(110) -Titanium Nitride (TiN) Interface
    Moreno, Jose Julio Gutierrez
    Nolan, Michael
    ACS APPLIED MATERIALS & INTERFACES, 2017, 9 (43) : 38089 - 38100
  • [26] Effects of titania surface structure on the nucleation and growth of Pt nanoclusters on rutile TiO2(110)
    Gan, S
    Liang, Y
    Baer, DR
    Grant, AW
    SURFACE SCIENCE, 2001, 475 (1-3) : 159 - 170
  • [27] Electronic and optical properties of aluminium-doped anatase and rutile TiO2 from ab initio calculations
    Shirley, Raphael
    Kraft, Markus
    Inderwildi, Oliver R.
    PHYSICAL REVIEW B, 2010, 81 (07)
  • [28] Ab initio calculations of electronic structure of anatase TiO2
    Chen, Q
    Cao, HH
    CHINESE PHYSICS, 2004, 13 (12): : 2121 - 2125
  • [29] Lattice and electronic effects in rutile TiO2 containing charged oxygen defects from ab initio calculations
    Park, Seong-Geon
    Magyari-Kope, Blanka
    Nishi, Yoshio
    MATERIALS AND PHYSICS FOR NONVOLATILE MEMORIES, 2009, 1160 : 129 - +
  • [30] Diffusion mechanisms of native point defects in rutile TiO2:: Ab initio total-energy calculations
    Iddir, Hakim
    Ogut, Serdar
    Zapol, Peter
    Browning, Nigel D.
    PHYSICAL REVIEW B, 2007, 75 (07):
12345