DFT study of imidazoles adsorption on the grain boundary of Cu (100) surface

被引：58

作者：

Wang, Hongbo ^{[1
]}

Hao, Yilei ^{[1
]}

Chen, Shenghui ^{[1
]}

Cheng, Meng ^{[1
]}

Li, Chunling ^{[1
]}

Sun, Shuangqing ^{[1
]}

Hu, Songqing ^{[1
,2
]}

机构：

[1] China Univ Petr East China, Coll Sci, Qingdao 266580, Shandong, Peoples R China

[2] China Univ Petr, Key Lab New Energy Phys & Mat Sci Univ Shandong, Qingdao 266580, Peoples R China

来源：

CORROSION SCIENCE | 2018年 / 137卷

基金：

中国国家自然科学基金;

关键词：

Copper; Grain boundary; DFT; Corrosion inhibitor; DENSITY-FUNCTIONAL THEORY; CORROSION-INHIBITORS; COPPER CORROSION; MOLECULAR-DYNAMICS; CU(111); BENZIMIDAZOLE; BENZOTRIAZOLE; CRYSTALS; ELEMENTS; MERCAPTO;

D O I：

10.1016/j.corsci.2018.03.009

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Density functional theory was used to investigate the adsorption of imidazole (IMD), benzotriazole (BTAH) and 2-mercaptobenzoxazole (MBO) on the grain boundary (GB) of Cu (100) surface. Results show that molecules prefer to adsorb on the grain boundary with the larger distortion degree and more adsorption sites. The main interaction of molecules and grain boundary is chemisorption through C, N, S-Cu bonds in both perpendicular and parallel modes. Hydrogen bonds and the lateral dipole-dipole interactions are also found. Based on the adsorption behaviour, the coverage effect and charge redistribution might be two possible inhibition mechanisms of inhibitor molecules.

引用

页码：33 / 42

页数：10

共 39 条

[1] Intergranular corrosion of copper in the presence of benzotriazole [J].

Abdullah, AM ;

Al-Kharafi, FM ;

Ateya, BG .

SCRIPTA MATERIALIA, 2006, 54 (09) :1673-1677

[2] Hydrogen bonding in organometallic crystals .6. X-H---M hydrogen bonds and M---(H-X) pseudo-agostic bonds [J].

Braga, D ;

Grepioni, F ;

Tedesco, E ;

Biradha, K ;

Desiraju, GR .

ORGANOMETALLICS, 1997, 16 (09) :1846-1856

[3]

Brusic V., 2005, CHEMINFORM, V22, P2253

[4] A direct evaluation of regional Fukui functions in molecules [J].

Contreras, RR ;

Fuentealba, P ;

Galván, M ;

Pérez, P .

CHEMICAL PHYSICS LETTERS, 1999, 304 (5-6) :405-413

[5] New types of hydrogen bonds [J].

Crabtree, RH ;

Eisenstein, O ;

Sini, G ;

Peris, E .

JOURNAL OF ORGANOMETALLIC CHEMISTRY, 1998, 567 (1-2) :7-11

[6] Hardness conserving semilocal pseudopotentials [J].

Delley, B .

PHYSICAL REVIEW B, 2002, 66 (15) :1-9

[7] Fast calculation of electrostatics in crystals and large molecules [J].

Delley, B .

JOURNAL OF PHYSICAL CHEMISTRY, 1996, 100 (15) :6107-6110

[8] From molecules to solids with the DMol3 approach [J].

Delley, B .

JOURNAL OF CHEMICAL PHYSICS, 2000, 113 (18) :7756-7764

[9] Using grain boundary engineering to evaluate the diffusion characteristics in ultrafine-grained Al-Mg and Al-Zn alloys [J].

Fujita, T ;

Horita, Z ;

Langdon, TG .

MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 2004, 371 (1-2) :241-250

[10] In situ studies of imidazole and its derivatives as copper corrosion inhibitors -: I.: Activation energies and thermodynamics of adsorption [J].

Gasparac, R ;

Martin, CR ;

Stupnisek-Lisac, E .

JOURNAL OF THE ELECTROCHEMICAL SOCIETY, 2000, 147 (02) :548-551

← 1 2 3 4 →