Density functional theory study of interactions between glycine and TiO2/graphene nanocomposites

被引：24

作者：

Wang, Meng-hao ^{[1
]}

Guo, Ya-nan ^{[1
]}

Wang, Qun ^{[1
,2
]}

Zhang, Xia-shi-yao ^{[1
]}

Huang, Jing-jing ^{[1
]}

Lu, Xiong ^{[1
]}

Wang, Ke-feng ^{[3
]}

Zhang, Hong-ping ^{[4
]}

Leng, Yang ^{[5
]}

机构：

[1] Southwest Jiaotong Univ, Sch Mat Sci & Engn, Minist Educ, Key Lab Adv Technol Mat, Chengdu 601131, Sichuan, Peoples R China

[2] MianYang Normal Univ, Coll Life Sci & Technol, Mianyang 621000, Sichuan, Peoples R China

[3] Sichuan Univ, Natl Engn Res Ctr Biomat, Chengdu 610065, Sichuan, Peoples R China

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

[5] Hong Kong Univ Sci & Technol, Dept Mech Engn, Kowloon, Hong Kong, Peoples R China

来源：

CHEMICAL PHYSICS LETTERS | 2014年 / 599卷

关键词：

PEPTIDE ADSORPTION; GRAPHENE OXIDE; AB-INITIO; RUTILE; SIMULATION; SURFACES; ACID; TIO2(110); BINDING;

D O I：

10.1016/j.cplett.2014.03.024

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 interactions of glycine (Gly) with TiO2, graphene (G), graphene oxide (GO), TiO2/G and TiO2/GO nano-composites were investigated by density functional theory (DFT). The results indicate that the interactions between Gly and TiO2 in TiO2/G nanocomposites are stronger than that between Gly and bare TiO2 surfaces, which suggests G helps to strengthen the interaction of amino acids with TiO2 surfaces. In TiO2/GO nanocomposites, the interactions of Gly and TiO2 are slightly weaker than that between Gly and bare TiO2 surfaces, which reveals that GO is not conducive to the interaction of amino acids with TiO2 surfaces. (C) 2014 Elsevier B. V. All rights reserved.

引用

页码：86 / 91

页数：6

共 32 条

[1] Electronic Properties of a Graphene Device with Peptide Adsorption: Insight from Simulation
Akdim, Brahim
Pachter, Ruth
Kim, Steve S.
Naik, Rajesh R.
Walsh, Tiffany R.
Trohalaki, Steven
Hong, Gongyi
Kuang, Zhifeng
Farmer, Barry L.
[J]. ACS APPLIED MATERIALS & INTERFACES, 2013, 5 (15) : 7470 - 7477
[2] Honeycomb Carbon: A Review of Graphene
Allen, Matthew J.
Tung, Vincent C.
Kaner, Richard B.
[J]. CHEMICAL REVIEWS, 2010, 110 (01) : 132 - 145
[3] Ab initio study of the binding of collagen amino acids to graphene and A-doped (A = H, Ca) graphene
Cazorla, Claudio
[J]. THIN SOLID FILMS, 2010, 518 (23) : 6951 - 6961
[4] Cortes-Arriagada D., 2013, J MOL MODEL, P1
[5] Hardness conserving semilocal pseudopotentials
Delley, B
[J]. PHYSICAL REVIEW B, 2002, 66 (15): : 1 - 9
[6] From molecules to solids with the DMol3 approach
Delley, B
[J]. JOURNAL OF CHEMICAL PHYSICS, 2000, 113 (18) : 7756 - 7764
[7] A Molecular Picture of the Adsorption of Glycine in Mesoporous Silica through NMR Experiments Combined with DFT-D Calculations
Folliet, Nicolas
Gervais, Christel
Costa, Dominique
Laurent, Guillaume
Babonneau, Florence
Stievano, Lorenzo
Lambert, Jean-Francois
Tielens, Frederik
[J]. JOURNAL OF PHYSICAL CHEMISTRY C, 2013, 117 (08) : 4104 - 4114
[8] Density Functional Theory Study of the Interaction of Arginine-Glycine-Aspartic Acid with Graphene, Defective Graphene, and Graphene Oxide
Guo, Ya-nan
Lu, Xiong
Weng, Jie
Leng, Yang
[J]. JOURNAL OF PHYSICAL CHEMISTRY C, 2013, 117 (11) : 5708 - 5717
[9] DFT Study of the Adsorption of Aspartic Acid on Pure, N-Doped, and Ca-Doped Rutile (110) Surfaces
Guo, Ya-nan
Lu, Xiong
Zhang, Hong-ping
Weng, Jie
Watari, Fumio
Leng, Yang
[J]. JOURNAL OF PHYSICAL CHEMISTRY C, 2011, 115 (38) : 18572 - 18581
[10] Directional dependence of hydroxyapatite-collagen interactions on mechanics of collagen
Katti, Dinesh R.
Pradhan, Shashindra M.
Katti, Kalpana S.
[J]. JOURNAL OF BIOMECHANICS, 2010, 43 (09) : 1723 - 1730

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