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Erschienen in: Journal of Materials Science 23/2021

07.05.2021 | Metals & corrosion

A computational study of the adsorption of corrosive sulphur on Ag surfaces

verfasst von: Sharlene-Asia Naicker, Mervlyn Moodley

Erschienen in: Journal of Materials Science | Ausgabe 23/2021

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Abstract

Density functional theory and Monte Carlo techniques were used to investigate the interactions of different sulphur-containing molecules, namely thiophene, copper sulphide (\(\hbox{Cu}_{2}\hbox{S}\)), mercaptan and dibenzyl disulphide (DBDS) on different silver (Ag) surfaces. The different Ag surfaces considered were Ag(100), Ag(101), Ag(110) and Ag (111). All molecules and surfaces were successfully geometrically optimized, and their structural parameters were determined. The order of reactivity of thiophene, \(\hbox{Cu}_{2}\hbox{S}\), mercaptan and DBDS before adsorption and after adsorption on the surface of Ag was investigated. The adsorption energies and deformation energies were identified together with the number of stable configurations for each corrosive sulphur type on the different Ag surfaces. The different adsorption sites with their corresponding density of site ranges were discussed. The order of reactivity from highest to lowest between the corrosive sulphur was \(\hbox{Cu}_{2}\hbox{S}\), mercaptan, dibenzyl disulphide and thiophene. The overall reactive surface was the Ag(100) surface when compared with the Ag(101), Ag(110) and Ag (111) surface.
Literatur
1.
Zurück zum Zitat Akinaga Y, Nakajima T, Hirao K (2001) A density functional study on the adsorption of methanethiolate on the (111) surfaces of noble metals. J Chem Phys 114(19):8555–8564 CrossRef Akinaga Y, Nakajima T, Hirao K (2001) A density functional study on the adsorption of methanethiolate on the (111) surfaces of noble metals. J Chem Phys 114(19):8555–8564 CrossRef
2.
Zurück zum Zitat Alfonso DR, Cugini AV, Sholl DS (2003) Density functional theory studies of sulfur binding on Pd, Cu and Ag and their alloys. Surf Sci 546(1):12–26 CrossRef Alfonso DR, Cugini AV, Sholl DS (2003) Density functional theory studies of sulfur binding on Pd, Cu and Ag and their alloys. Surf Sci 546(1):12–26 CrossRef
3.
Zurück zum Zitat Cometto FP, Paredes-Olivera P, Macagno VA, Patrito EM (2005) Density functional theory study of the adsorption of alkanethiols on Cu (111), Ag (111), and Au (111) in the low and high coverage regimes. J Phys Chem B 109(46):21737–21748 CrossRef Cometto FP, Paredes-Olivera P, Macagno VA, Patrito EM (2005) Density functional theory study of the adsorption of alkanethiols on Cu (111), Ag (111), and Au (111) in the low and high coverage regimes. J Phys Chem B 109(46):21737–21748 CrossRef
4.
Zurück zum Zitat May M, Gonzalez S, Illas F (2008) A systematic density functional study of ordered sulfur overlayers on Cu (1 1 1) and Ag (1 1 1): influence of the adsorbate coverage. Surf Sci 602(4):906–913 CrossRef May M, Gonzalez S, Illas F (2008) A systematic density functional study of ordered sulfur overlayers on Cu (1 1 1) and Ag (1 1 1): influence of the adsorbate coverage. Surf Sci 602(4):906–913 CrossRef
5.
Zurück zum Zitat Chwee TS, Sullivan MB (2012) Adsorption studies of C6H6 on Cu (111), Ag (111), and Au (111) within dispersion corrected density functional theory. J Chem Phys 37(13):134703 CrossRef Chwee TS, Sullivan MB (2012) Adsorption studies of C6H6 on Cu (111), Ag (111), and Au (111) within dispersion corrected density functional theory. J Chem Phys 37(13):134703 CrossRef
6.
Zurück zum Zitat Liu G, Rodriguez JA, Dvorak J, Hrbek J, Jirsak T (2002) Chemistry of sulfur-containing molecules on Au (111): thiophene, sulfur dioxide, and methanethiol adsorption. Surf Sci 505:295–307 CrossRef Liu G, Rodriguez JA, Dvorak J, Hrbek J, Jirsak T (2002) Chemistry of sulfur-containing molecules on Au (111): thiophene, sulfur dioxide, and methanethiol adsorption. Surf Sci 505:295–307 CrossRef
7.
Zurück zum Zitat Feibelman PJ (2000) Formation and diffusion of S-decorated Cu clusters on Cu(111). Phys Rev Lett 85:606–609 CrossRef Feibelman PJ (2000) Formation and diffusion of S-decorated Cu clusters on Cu(111). Phys Rev Lett 85:606–609 CrossRef
8.
Zurück zum Zitat Seema P, Behler J, Marx D (2013) Adsorption of methanethiolate and atomic sulfur at the Cu(111) surface: a computational study. J Phys Chem C 117:337–348 CrossRef Seema P, Behler J, Marx D (2013) Adsorption of methanethiolate and atomic sulfur at the Cu(111) surface: a computational study. J Phys Chem C 117:337–348 CrossRef
9.
Zurück zum Zitat Wahlström E, Ekvall I, Olin H, Lindgren S, Walldén L (1999) Observation of ordered structures for S/Cu(111) at low temperature and coverage. Phys Rev B 60:10699–10702 CrossRef Wahlström E, Ekvall I, Olin H, Lindgren S, Walldén L (1999) Observation of ordered structures for S/Cu(111) at low temperature and coverage. Phys Rev B 60:10699–10702 CrossRef
10.
Zurück zum Zitat Pang X, Xue L, Wang G (2007) Adsorption of atoms on Cu surfaces: a density functional theory study. Langmuir 23:4910–4917 CrossRef Pang X, Xue L, Wang G (2007) Adsorption of atoms on Cu surfaces: a density functional theory study. Langmuir 23:4910–4917 CrossRef
11.
Zurück zum Zitat Bernard R, Christopher R, Santana JA (2018) Adsorption and diffusion of sulfur on the (111), (100), (110), and (211) surfaces of FCC metals: density functional theory calculations. J Chem Phys 149(20):204701 CrossRef Bernard R, Christopher R, Santana JA (2018) Adsorption and diffusion of sulfur on the (111), (100), (110), and (211) surfaces of FCC metals: density functional theory calculations. J Chem Phys 149(20):204701 CrossRef
12.
Zurück zum Zitat Ferral A, Patrito EM, Paredes-Olivera P (2006) Structure and bonding of alkanethiols on Cu(111) and Cu(100). J Phys Chem B 110:17050–17062 CrossRef Ferral A, Patrito EM, Paredes-Olivera P (2006) Structure and bonding of alkanethiols on Cu(111) and Cu(100). J Phys Chem B 110:17050–17062 CrossRef
13.
Zurück zum Zitat Prince NP, Seymour DL, Woodruff DP, Jones RG, Walter W (1989) The structure of mercaptide on Cu(111): a case of molecular adsorbate-induced substrate reconstruction. Surf Sci 215:566–576 CrossRef Prince NP, Seymour DL, Woodruff DP, Jones RG, Walter W (1989) The structure of mercaptide on Cu(111): a case of molecular adsorbate-induced substrate reconstruction. Surf Sci 215:566–576 CrossRef
14.
Zurück zum Zitat Holt AF, Facciotti M, Amaro P, Brown RCD, Lewin PL, Pilgrim JA, Wilson G, Jarman P (2013) Silver corrosion in transformers. In: IEEE Conf Electr Insul Dielectr Phenomena, pp 448–451 Holt AF, Facciotti M, Amaro P, Brown RCD, Lewin PL, Pilgrim JA, Wilson G, Jarman P (2013) Silver corrosion in transformers. In: IEEE Conf Electr Insul Dielectr Phenomena, pp 448–451
15.
Zurück zum Zitat Amimoto T, Hosokawa N, Nagao E, Tanimura J, Toyama S (2009) Concentration dependence of corrosive sulfur on copper-sulfide deposition on insulating paper used for power transformer insulation. IEEE Trans Dielectr Electr Insul 16(5):1489–1495 CrossRef Amimoto T, Hosokawa N, Nagao E, Tanimura J, Toyama S (2009) Concentration dependence of corrosive sulfur on copper-sulfide deposition on insulating paper used for power transformer insulation. IEEE Trans Dielectr Electr Insul 16(5):1489–1495 CrossRef
16.
Zurück zum Zitat Toyama S, Tanimura J, Yamada N, Nagao E, Amimoto T (2009) Highly sensitive detection method of dibenzyl disulfide and the elucidation of the mechanism. IEEE Trans Dielectr Electr Insul 16:509–515 CrossRef Toyama S, Tanimura J, Yamada N, Nagao E, Amimoto T (2009) Highly sensitive detection method of dibenzyl disulfide and the elucidation of the mechanism. IEEE Trans Dielectr Electr Insul 16:509–515 CrossRef
17.
Zurück zum Zitat Scatiggio F, Tumiatti V, Maina R, Tumiatti M, Pompili M, Bartnikas R (2009) Corrosive sulfur induced failures in oil-filled electrical power transformers and shunt reactors. IEEE Trans Power Deliv 24:1240–1248 CrossRef Scatiggio F, Tumiatti V, Maina R, Tumiatti M, Pompili M, Bartnikas R (2009) Corrosive sulfur induced failures in oil-filled electrical power transformers and shunt reactors. IEEE Trans Power Deliv 24:1240–1248 CrossRef
18.
Zurück zum Zitat Maina R, Tumiatti V, Pompili M, Bartnikas R (2009) Corrosive sulfur effects in transformer oils and remedial procedures. IEEE Trans Dielectr Electr Insul 16:1655–1663 CrossRef Maina R, Tumiatti V, Pompili M, Bartnikas R (2009) Corrosive sulfur effects in transformer oils and remedial procedures. IEEE Trans Dielectr Electr Insul 16:1655–1663 CrossRef
19.
Zurück zum Zitat Facciotti M, Amaro PS, Holt AF, Brown RCD, Lewin PL, Pilgrim JA, Wilson G, Jarman PN (2014) Contact-based corrosion mechanism leading to copper sulphide deposition on insulating paper used in oil-immersed electrical power equipment. Corros Sci 84:172–179 CrossRef Facciotti M, Amaro PS, Holt AF, Brown RCD, Lewin PL, Pilgrim JA, Wilson G, Jarman PN (2014) Contact-based corrosion mechanism leading to copper sulphide deposition on insulating paper used in oil-immersed electrical power equipment. Corros Sci 84:172–179 CrossRef
20.
Zurück zum Zitat Oweimreen GA, Jaber AMY, Abulkibash AM, Mehanna NA (2012) The depletion of dibenzyl disulfide from a mineral transformer insulating oil. IEEE Trans Dielectr Electr Insul 19:1962–1970 CrossRef Oweimreen GA, Jaber AMY, Abulkibash AM, Mehanna NA (2012) The depletion of dibenzyl disulfide from a mineral transformer insulating oil. IEEE Trans Dielectr Electr Insul 19:1962–1970 CrossRef
21.
Zurück zum Zitat Lewand, L, Reed S (2008) Destruction of dibenzyl disulfide in transformer oil. In: 75th Annual international Doble client conference, pp 1–20 Lewand, L, Reed S (2008) Destruction of dibenzyl disulfide in transformer oil. In: 75th Annual international Doble client conference, pp 1–20
22.
Zurück zum Zitat Khan FA, Rajan JS, Ansari ZA (2012) An experimental study on the effects of DBDS in transformer oil of power transformers. In: IEEE Int Conf Adv Pow Conv Energ Techn (APCET) Khan FA, Rajan JS, Ansari ZA (2012) An experimental study on the effects of DBDS in transformer oil of power transformers. In: IEEE Int Conf Adv Pow Conv Energ Techn (APCET)
23.
Zurück zum Zitat Saavedra-Torres M, Tielens F, Santos JC (2016) Dibenzyl disulfide adsorption on Cu (111) surface: a DFT study. Theor Chem Acc 135:7 CrossRef Saavedra-Torres M, Tielens F, Santos JC (2016) Dibenzyl disulfide adsorption on Cu (111) surface: a DFT study. Theor Chem Acc 135:7 CrossRef
24.
Zurück zum Zitat Samarasinghe S, Ma H, Martin D, Saha T (2019) Investigations of silver sulfide formation on transformer OLTC tap selectors and its influence on oil properties. IEEE Trans Dielectr Electr Insul 26(6):1926–1934 CrossRef Samarasinghe S, Ma H, Martin D, Saha T (2019) Investigations of silver sulfide formation on transformer OLTC tap selectors and its influence on oil properties. IEEE Trans Dielectr Electr Insul 26(6):1926–1934 CrossRef
25.
Zurück zum Zitat Naicker S, Moodley M (2020) The reactivity of the corrosion mechanism in transformers: A computational study. J Bio Tribo Corros 6:1–14 CrossRef Naicker S, Moodley M (2020) The reactivity of the corrosion mechanism in transformers: A computational study. J Bio Tribo Corros 6:1–14 CrossRef
26.
Zurück zum Zitat N’cho JS, Fofana I, Konan FK (2020) Comparison of parameters in the formation of corrosive sulphide deposition on copper conductors. ARPN J Eng Appl Sci 15:304–314 N’cho JS, Fofana I, Konan FK (2020) Comparison of parameters in the formation of corrosive sulphide deposition on copper conductors. ARPN J Eng Appl Sci 15:304–314
27.
Zurück zum Zitat Belghiti ME, Echihi S, Dafali A, Karzazi Y, Bakasse M, Elalaoui-Elabdallaoui H, Olasunkanmi LO, Ebenso EE, Tabyaoui M (2019) Computational simulation and statistical analysis on the relationship between corrosion inhibition efficiency and molecular structure of some hydrazine derivatives in phosphoric acid on mild steel surface. Appl Surf Sci 491:707–722 CrossRef Belghiti ME, Echihi S, Dafali A, Karzazi Y, Bakasse M, Elalaoui-Elabdallaoui H, Olasunkanmi LO, Ebenso EE, Tabyaoui M (2019) Computational simulation and statistical analysis on the relationship between corrosion inhibition efficiency and molecular structure of some hydrazine derivatives in phosphoric acid on mild steel surface. Appl Surf Sci 491:707–722 CrossRef
28.
Zurück zum Zitat Square LC, Arendse CJ, Muller Theophillus FG (2017) Adsorption of phosphoric acid anions on platinum (111). Adsorption 23:971–981 CrossRef Square LC, Arendse CJ, Muller Theophillus FG (2017) Adsorption of phosphoric acid anions on platinum (111). Adsorption 23:971–981 CrossRef
29.
Zurück zum Zitat Accelrys (2011) Materials studio release notes. Accelrys Software Inc, San Diego Accelrys (2011) Materials studio release notes. Accelrys Software Inc, San Diego
30.
Zurück zum Zitat Delley B, Ellis DE, Freeman AJ, Baerends EJ, Post D (1983) Binding energy and electronic structure of small copper particles. Phys Rev B Condens Matter 27:2132–2144 CrossRef Delley B, Ellis DE, Freeman AJ, Baerends EJ, Post D (1983) Binding energy and electronic structure of small copper particles. Phys Rev B Condens Matter 27:2132–2144 CrossRef
31.
Zurück zum Zitat Delley B (1990) An all-electron numerical method for solving the local density functional for polyatomic molecules. J Chem Phys 92(1):508–517 CrossRef Delley B (1990) An all-electron numerical method for solving the local density functional for polyatomic molecules. J Chem Phys 92(1):508–517 CrossRef
32.
Zurück zum Zitat Hohenberg P, Kohn W (1964) Inhomogeneous electron gas. Phys Rev 136:B864–B871 CrossRef Hohenberg P, Kohn W (1964) Inhomogeneous electron gas. Phys Rev 136:B864–B871 CrossRef
33.
Zurück zum Zitat Perdew JP, Burke K, Ernzerhof M (1996) Phys Rev Lett 77:3865 Perdew JP, Burke K, Ernzerhof M (1996) Phys Rev Lett 77:3865
34.
Zurück zum Zitat Grimme S (2006) Semiempirical GGA-type density functional constructed with a long-range dispersion correction. J Comput Chem 27(15):1787–1799 CrossRef Grimme S (2006) Semiempirical GGA-type density functional constructed with a long-range dispersion correction. J Comput Chem 27(15):1787–1799 CrossRef
35.
Zurück zum Zitat Li Y, Zhang X, Chen D, Li Y, Zhang J, Cui Z, Xiao S, Tang J (2019) Theoretical study on the interaction between C5-PFK and Al (1 1 1), Ag (1 1 1): a comparative study. Appl Surf Sci 464:586–596 CrossRef Li Y, Zhang X, Chen D, Li Y, Zhang J, Cui Z, Xiao S, Tang J (2019) Theoretical study on the interaction between C5-PFK and Al (1 1 1), Ag (1 1 1): a comparative study. Appl Surf Sci 464:586–596 CrossRef
36.
Zurück zum Zitat Bengtsson L (1999) Dipole correction for surface supercell calculations. Phys Rev B 59:12301–12304 CrossRef Bengtsson L (1999) Dipole correction for surface supercell calculations. Phys Rev B 59:12301–12304 CrossRef
37.
Zurück zum Zitat Obot IB, Haruna K, Saleh TA (2019) Atomistic simulation: a unique and powerful computational tool for corrosion inhibition research. Arab J Sci Eng 44:1–32 CrossRef Obot IB, Haruna K, Saleh TA (2019) Atomistic simulation: a unique and powerful computational tool for corrosion inhibition research. Arab J Sci Eng 44:1–32 CrossRef
38.
Zurück zum Zitat Khaled KF, El-Sherik AM (2013) Using molecular dynamics simulations and genetic function approximation to model corrosion inhibition of iron in chloride solutions. Int J Electrochem Sci 8:10022–10043 Khaled KF, El-Sherik AM (2013) Using molecular dynamics simulations and genetic function approximation to model corrosion inhibition of iron in chloride solutions. Int J Electrochem Sci 8:10022–10043
39.
Zurück zum Zitat Belghiti ME, Bouazama S, Echihi S, Mahsoune A, Elmelouky A, Dafali A, Emran KM, Hammouti B, Tabyaoui M (2017) Understanding the adsorption of newly Benzylidene-aniline derivatives as a corrosion inhibitor for carbon steel in hydrochloric acid solution: Experimental, DFT and molecular dynamic simulation studies. Arab J Chem 13:1499–1519 CrossRef Belghiti ME, Bouazama S, Echihi S, Mahsoune A, Elmelouky A, Dafali A, Emran KM, Hammouti B, Tabyaoui M (2017) Understanding the adsorption of newly Benzylidene-aniline derivatives as a corrosion inhibitor for carbon steel in hydrochloric acid solution: Experimental, DFT and molecular dynamic simulation studies. Arab J Chem 13:1499–1519 CrossRef
40.
Zurück zum Zitat Belghiti ME, Echihi S, Mahsoune A, Karzazi Y, Aboulmouhajir A, Dafali A, Bahadur I (2018) Piperine derivatives as green corrosion inhibitors on iron surface; DFT, Monte Carlo dynamics study and complexation modes. J Mol Liq 261:62–75 CrossRef Belghiti ME, Echihi S, Mahsoune A, Karzazi Y, Aboulmouhajir A, Dafali A, Bahadur I (2018) Piperine derivatives as green corrosion inhibitors on iron surface; DFT, Monte Carlo dynamics study and complexation modes. J Mol Liq 261:62–75 CrossRef
41.
Zurück zum Zitat Sun H, Jin Z, Yang C, Akkermans RL, Robertson SH, Spenley NA, Miller S, Todd SM (2016) COMPASS II: extended coverage for polymer and drug-like molecule databases. J Mol Model 22:47 CrossRef Sun H, Jin Z, Yang C, Akkermans RL, Robertson SH, Spenley NA, Miller S, Todd SM (2016) COMPASS II: extended coverage for polymer and drug-like molecule databases. J Mol Model 22:47 CrossRef
42.
Zurück zum Zitat Janthon P, Luo S, Kozlov SM, Vines F, Limtrakul J, Truhlar DG, Illas F (2014) Bulk properties of transition metals: a challenge for the design of universal density functionals. J Chem Theory Comput 10(9):3832–3839 CrossRef Janthon P, Luo S, Kozlov SM, Vines F, Limtrakul J, Truhlar DG, Illas F (2014) Bulk properties of transition metals: a challenge for the design of universal density functionals. J Chem Theory Comput 10(9):3832–3839 CrossRef
43.
Zurück zum Zitat Yin D, Yang L, Niu X, Ma Y, Liu M, Sun X, Gao B, Tan B (2020) Theoretical and electrochemical analysis on inhibition effect of benzotriazole and 1, 2, 4-triazole on cobalt surface. Colloids Surf. A Physicochem Eng Asp 591:124516 CrossRef Yin D, Yang L, Niu X, Ma Y, Liu M, Sun X, Gao B, Tan B (2020) Theoretical and electrochemical analysis on inhibition effect of benzotriazole and 1, 2, 4-triazole on cobalt surface. Colloids Surf. A Physicochem Eng Asp 591:124516 CrossRef
44.
Zurück zum Zitat Cong H, Pan H, Qian D, Zhao H, Li Q (2021) Reviews on sulphur corrosion phenomenon of the oil–paper insulating system in mineral oil transformer. High Volt 6:193–209 CrossRef Cong H, Pan H, Qian D, Zhao H, Li Q (2021) Reviews on sulphur corrosion phenomenon of the oil–paper insulating system in mineral oil transformer. High Volt 6:193–209 CrossRef
Metadaten
Titel
A computational study of the adsorption of corrosive sulphur on Ag surfaces
verfasst von
Sharlene-Asia Naicker
Mervlyn Moodley
Publikationsdatum
07.05.2021
Verlag
Springer US
Erschienen in
Journal of Materials Science / Ausgabe 23/2021
Print ISSN: 0022-2461
Elektronische ISSN: 1573-4803
DOI
https://doi.org/10.1007/s10853-021-06120-9

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