Computational study of cysteine interaction with the rutile TiO2 (110) surface

被引:32
作者
Muir, J. M. R. [1 ]
Idriss, H. [1 ,2 ,3 ]
机构
[1] Univ Aberdeen, Dept Chem, Aberdeen, Scotland
[2] SABIC T&I Riyadh, Riyadh, Saudi Arabia
[3] CRI KAUST, Riyadh, Saudi Arabia
关键词
Cysteine-rutile TiO2 (110); DOS-cysteine; Carboxyl adsorption; Dipole moment change; Workfunction change; Charge density plot; AMINO-ACIDS; FORMIC-ACID; ADSORPTION; GLYCINE; TIO2(110); FORMALDEHYDE; OXIDE; 1ST-PRINCIPLES; DECOMPOSITION; ADSORBATES;
D O I
10.1016/j.susc.2013.07.009
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 nature of interaction of the amino acid cysteine (HS-CH2CH(NH2)COOH), as a model multifunctional group amino acid, was studied theoretically on a rutile TiO2 (110) surface using the DFT method. A large number of adsorption modes were investigated through the three functional groups: the carboxyl (-COOH), thiol (-SH) and amino (-NH2) groups. Two main stable forms of adsorption via the carboxyl group were found: bridging (O, O) (with adsorption energies, E-a between 1.1 and 1.5 eV) and (O, N) (E-a = 1.4 eV). The bridging (O, O) adsorption mode had zwitterionic forms (with the H atom of the -SH transferred to the -NH2 group making -S- and -NH3+) which were nearly isoenergetic with the dissociated form (E-a = 135 eV). The mono-dentate carboxyl adsorption mode had no stable zwitterionic forms. The thiol and amino groups of cysteine affect bonding by creating hydrogen bonds to the surface. These cause small changes of the adsorption energy (up to 0.4 eV); they also modify the ordering of the last six (lone pair) orbitals of cysteine which in turn affect its nature as a hole acceptor. (C) 2013 Elsevier B.V. All rights reserved.
引用
收藏
页码:60 / 67
页数:8
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