scholarly journals DFT Study of Azole Corrosion Inhibitors on Cu2O Model of Oxidized Copper Surfaces: I. Molecule–Surface and Cl–Surface Bonding

Metals ◽  
2018 ◽  
Vol 8 (5) ◽  
pp. 310 ◽  
Author(s):  
Dunja Gustinčič ◽  
Anton Kokalj
Keyword(s):  
Corrosion Inhibitors ◽  
Dft Study ◽  
Copper Surfaces ◽  
Surface Bonding ◽  
Molecule Surface

Chelation as a strategy to reinforce cationic copper surface protection in acidic solutions

RSC Advances ◽  
2016 ◽  
Vol 6 (72) ◽  
pp. 68351-68356 ◽  
Author(s):  
Liang Cai ◽  
Xue-Qing Feng ◽  
Xin Hua ◽  
Xiao-Peng He ◽  
Yi-Tao Long ◽  
...  
Keyword(s):  
Corrosion Inhibitors ◽  
Copper Surface ◽  
Copper Surfaces ◽  
Surface Protection ◽  
Acidic Solutions ◽  
Promising Strategy

Surface chelation has been demonstrated to be a promising strategy to address repulsion between protonated corrosion inhibitors and ionized copper surfaces in acids.

scholarly journals A DFT study of adsorption of imidazole, triazole, and tetrazole on oxidized copper surfaces: Cu2O(111) and Cu2O(111)-w/o-CuCUS

2015 ◽  
Vol 17 (43) ◽  
pp. 28602-28615 ◽  
Author(s):  
Dunja Gustinčič ◽  
Anton Kokalj
Keyword(s):  
Dft Study ◽  
Copper Surfaces ◽  
P Adsorption

Adsorption of azoles on thermodynamically inferior Cu2O(111) is so much stronger than on superior Cu2O(111)-w/o-CuCUS that it compensates its thermodynamic deficiency, unless the conditions are too oxygen rich and/or azole lean.

Adsorption of the formate species on copper surfaces: a DFT study

1999 ◽  
Vol 432 (3) ◽  
pp. 279-290 ◽  
Author(s):  
J.R.B Gomes ◽  
J.A.N.F Gomes
Keyword(s):  
Dft Study ◽  
Copper Surfaces

DFT study of new bipyrazole derivatives and their potential activity as corrosion inhibitors

2006 ◽  
Vol 13 (1) ◽  
pp. 147-153 ◽  
Author(s):  
Hengliang Wang ◽  
Xueye Wang ◽  
Hanlu Wang ◽  
Ling Wang ◽  
Aihong Liu
Keyword(s):  
Corrosion Inhibitors ◽  
Dft Study ◽  
Potential Activity

DFT study of water adsorption on lignite molecule surface

2017 ◽  
Vol 23 (1) ◽  
Author(s):  
Zhengyang Gao ◽  
Yi Ding ◽  
Weijie Yang ◽  
Wentao Han
Keyword(s):  
Water Adsorption ◽  
Dft Study ◽  
Molecule Surface
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