Effects of O-deficiency on the interaction between rutile and Arg: A density functional theory study

被引：8

作者：

Zhang, Hong-ping ^{[1
]}

Lu, Xiong ^{[2
]}

Luo, Xue-gang ^{[1
]}

Lin, Xiao-yan ^{[1
]}

Zhou, Yan-fang ^{[1
]}

机构：

[1] Southwest Univ Sci & Technol, Sch Mat Sci & Engn, Minist Educ, Engn Res Ctr Biomass Mat, Mianyang 621010, Peoples R China

[2] Southwest Jiaotong Univ, Key Lab Adv Technol Mat, Minist Educ, Sch Mat Sci & Engnml, Chengdu 610031, Sichuan, Peoples R China

来源：

PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES | 2014年 / 61卷

关键词：

Arginine acid; Rutile; Oxygen-deficiency; DFT; TITANIUM-OXIDE; ARGININE; SURFACE; ADSORPTION; SIMULATION; TIO2(110); REDUCTION; PEPTIDE; WATER; H2O;

D O I：

10.1016/j.physe.2014.03.017

中图分类号：

TB3 [工程材料学];

学科分类号：

0805 ; 080502 ;

摘要：

Density functional theory (DFT) was used to investigate the adsorption of arginine (Arg) on three types of ruffle (110) surface [R( 110)], i.e., a pristine R(110), an R(110) with two kinds of oxygen deficiency, and an R(110) with an adsorbed water layer. The most stable adsorption configuration on pristine R(110) was identified when the aliphatic straight chain of Arg was parallel to the surface. The hindering effect of in-plane oxygen deficiency is larger than that of bridging oxygen deficiency on the interactions between Arg and R(110). The water layer hinders the Arg adsorption on R(110). These results deepened our understanding of the interfacial interactions between Arg and R(110), and would guide the design and development of tailored biomaterials at the electronic level. (C) 2014 Elsevier B.V. All rights reserved.

引用

页码：83 / 89

页数：7

共 29 条

[1] Photocatalytic reduction of 4-nitrophenol with arginine-modified titanium dioxide nanoparticles [J].