scholarly journals DFT Study of Azole Corrosion Inhibitors on Cu2O Model of Oxidized Copper Surfaces: II. Lateral Interactions and Thermodynamic Stability

Metals ◽  
2018 ◽  
Vol 8 (5) ◽  
pp. 311 ◽  
Author(s):  
Dunja Gustinčič ◽  
Anton Kokalj
Keyword(s):  
Thermodynamic Stability ◽  
Corrosion Inhibitors ◽  
Dft Study ◽  
Lateral Interactions ◽  
Copper Surfaces

scholarly journals Thermodynamic stability of non-stoichiometric SrFeO3−δ: a hybrid DFT study

2019 ◽  
Vol 21 (7) ◽  
pp. 3918-3931 ◽  
Author(s):  
Eugene Heifets ◽  
Eugene A. Kotomin ◽  
Alexander A. Bagaturyants ◽  
Joachim Maier
Keyword(s):  
Partial Pressure ◽  
Thermodynamic Stability ◽  
Stability Region ◽  
Dft Study ◽  
Oxygen Gas

Stability region for the only stable SrFeO2.5 phase is drawn as a function of temperature and oxygen gas partial pressure.

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.

Thermodynamic Stability of Buta-1,3-diene and But-1-ene on Pd(111) and (100) Surfaces under H2 Pressure: A DFT Study

2011 ◽  
Vol 115 (24) ◽  
pp. 12135-12149 ◽  
Author(s):  
Céline Chizallet ◽  
Gaëtan Bonnard ◽  
Emmanuel Krebs ◽  
Laure Bisson ◽  
Cécile Thomazeau ◽  
...  
Keyword(s):  
Thermodynamic Stability ◽  
Dft Study

DFT Study of the Thermodynamic Stability of Pd−Pt Bulk Oxide Phases

2008 ◽  
Vol 112 (35) ◽  
pp. 13623-13628 ◽  
Author(s):  
Arezoo Dianat ◽  
Nicola Seriani ◽  
Manfred Bobeth ◽  
Wolfgang Pompe ◽  
Lucio Colombi Ciacchi
Keyword(s):  
Thermodynamic Stability ◽  
Dft Study ◽  
Oxide Phases

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.

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