S K-edge NEXAFS spectra of model systems for SO2 on TiO2 (110): a TDDFT simulation

被引：6
作者：
De Francesco, R. [1 ,2 ,3 ]
Stener, M. [1 ,2 ,3 ]
Fronzoni, G. [1 ,2 ,3 ]
机构：
[1] Univ Trieste, Dipartimento Sci Chim, I-34127 Trieste, Italy
[2] INSTM, Consorzio Interuniv Nazl Sci & Tecnol Mat, Unita Trieste, Trieste, Italy
[3] DEMOCRITOS Natl Simulat Ctr, INFM, Trieste, Italy
来源：
PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2009年 / 11卷 / 08期
关键词：
DENSITY-FUNCTIONAL THEORY; RAY-ABSORPTION SPECTROSCOPY; ADSORPTION; TIO2(110); SURFACES; OXIDES; EXCITATION; TITANIUM; DFT; H2S;
D O I：
10.1039/b811925b
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：
The time dependent density functional theory approach has been employed to simulate the S K edge absorption spectra of model systems for the adsorption of SO2 on TiO2 (110) regular surface, employing cluster models to mimic the rutile surface. The spectra calculated for the adsorbate models are compared with the spectrum of the free SO2 in order to discuss the nature of the adsorbate-substrate interaction in terms of the differences in the core excitation spectra. The comparison with the experimental NEXAFS spectra, measured at different temperatures, is satisfactory at low temperature while it reveals the difficulty of reproducing the complex experimental situations induced by the temperature increase with an adsorption model based on a perfect TiO2 surface.
引用
收藏
页码：1146 / 1151
页数：6
相关论文
共 31 条
[1]   Self-consistent molecular Hartree-Fock-Slater calculations - I. The computational procedure [J].
Baerends, E. J. ;
Ellis, D. E. ;
Ros, P. .
CHEMICAL PHYSICS, 1973, 2 (01) :41-51
[2]  
Casarin M, 2005, J PHYS CHEM B, V109, P12596, DOI [10.1021/jp050314e, 10.1021/jp050314c]
[3]   Density functional studies of molecular chemisorption on TiO2 (110) [J].
Casarin, M ;
Maccato, C ;
Vittadini, A .
APPLIED SURFACE SCIENCE, 1999, 142 (1-4) :196-199
[4]  
Casida M.E., 2011, RECENT ADV DENSITY F, P155, DOI [DOI 10.1142/97898128305860005, 10.1142/97898128305860005]
[5]   TDDFT calculations of NEXAFS spectra of model systems for SO2 adsorbed on the MgO(100) surface [J].
De Francesco, R. ;
Stener, M. ;
Fronzoni, G. .
JOURNAL OF PHYSICAL CHEMISTRY C, 2007, 111 (36) :13554-13563
[6]   Time dependent density functional investigation of the near-edge absorption spectra of V2O5 [J].
De Francesco, R. ;
Stener, M. ;
Causa, M. ;
Toffoli, D. ;
Fronzoni, G. .
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2006, 8 (37) :4300-4310
[7]   MOLECULAR-ORBITAL DESCRIPTION OF CORE EXCITATION-SPECTRA IN TRANSITION-METAL COMPOUNDS - AN AB-INITIO CI CALCULATION ON TICL4 AND ISOELECTRONIC MOLECULES [J].
DECLEVA, P ;
FRONZONI, G ;
LISINI, A ;
STENER, M .
CHEMICAL PHYSICS, 1994, 186 (01) :1-16
[8]   Spin-orbit relativistic calculations of the core excitation spectra of SO2 [J].
Fronzoni, G. ;
De Francesco, R. ;
Stener, M. ;
Decleva, P. .
JOURNAL OF CHEMICAL PHYSICS, 2007, 126 (13)
[9]   X-ray absorption spectroscopy of titanium oxide by time dependent density functional calculations [J].
Fronzoni, G. ;
De Francesco, R. ;
Stener, M. ;
Causa, M. .
JOURNAL OF PHYSICAL CHEMISTRY B, 2006, 110 (20) :9899-9907
[10]   Time dependent density functional theory of X-ray absorption spectroscopy of alkaline-earth oxides [J].
Fronzoni, G ;
De Francesco, R ;
Stener, M .
JOURNAL OF PHYSICAL CHEMISTRY B, 2005, 109 (20) :10332-10340
1234