A THEORETICAL-STUDY OF CO ADSORPTION ON TIO2

被引：42

作者：

FAHMI, A ^{[1
]}

MINOT, C ^{[1
]}

机构：

[1] UNIV PARIS 06,CHIM ORGAN THEOR LAB,CNRS,URA 506,BOITE 53,BAT F642,4 PL JUSSIEU,F-75252 PARIS 05,FRANCE

来源：

JOURNAL OF ORGANOMETALLIC CHEMISTRY | 1994年 / 478卷 / 1-2期

关键词：

TITANIUM; CARBONYL; ADSORPTION; METAL OXIDE; MOLECULAR ORBITAL CALCULATIONS; SURFACE;

D O I：

10.1016/0022-328X(94)88158-8

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

This paper presents a theoretical study of the interaction of CO with a model of the rutile TiO2 structure. The calculations are performed using the periodic Hartree-Fock CRYSTAL program. The CO molecule is vertically adsorbed over a titanium atom. Using the PS-31G basis set, the binding energies for the two orientations of the CO molecule, Ti-CO and Ti-OC, do not differ by much, whereas the calculations with the 6-31G(star) basis set exhibit a pronounced preference for the Ti-CO adsorption. The adsorption is discussed in terms of sigma and pi interactions.

引用

页码：67 / 73

页数：7

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