First-Principles Study on the Adsorption Characteristics of Corrosive Species on Passive Film TiO2 in a NaCl Solution Containing H2S and CO2
Abstract
:1. Introduction
2. Modeling and Computing
2.1. Modeling
2.2. Computational Methods
3. Results and Discussion
3.1. Optimum Structure and Stable Adsorption Configuration
- (1)
- Optimum structure
- (2)
- Stable adsorption configuration
3.2. Electron Density
3.3. Electron Density Difference
3.4. Density of States
3.5. Interface Binding Energy
4. Corrosion Mechanism
5. Conclusions
- (1)
- The optimal adsorption positions of Cl−, HS−, S2−, HCO3− and CO32− on the surface of TiO2 (110) were all bridge positions, followed by hole and top positions.
- (2)
- When the corrosive ion adsorption on TiO2 (110) reached a stable state, there was a strong charge interaction between the negatively charged Cl, S, O atoms in Cl−, HS−, S2−, HCO3− and CO32− and the positively charged Ti atoms in TiO2. The bonding was caused by the transfer of the charge from around the Ti atom to around the Cl, O and S atoms, forming the electron orbital hybridization of Cl-3p5, S-3p4, O-2p4 and Ti-3d2, and the adsorption mechanism was chemical adsorption.
- (3)
- The binding energies of Cl−, HS−, S2−, HCO3− and CO32− with TiO2 (110) were in the order of S2− > CO32− > Cl− > HS− > HCO3−. Titanium alloy would be corroded in the system containing S2−, followed by CO32−, Cl−, HS- and HCO3−, and the combined action of H2S, CO2 and Cl- further accelerated the corrosion of titanium alloy.
Author Contributions
Funding
Data Availability Statement
Acknowledgments
Conflicts of Interest
References
- Al-Moubaraki, A.H.; Obot, I.B. Top of the line corrosion: Causes, mechanisms, and mitigation using corrosion inhibitors. Arab. J. Chem. 2021, 14, 103116. [Google Scholar] [CrossRef]
- Hou, B.R.; Li, X.G.; Ma, X.M.; Du, C.W.; Zhang, D.W.; Zheng, M.; Xu, W.C.; Lu, D.Z.; Ma, F.B. The cost of corrosion in China. NPJ Mater. Degrad. 2017, 1, 4. [Google Scholar] [CrossRef]
- Wang, Z.Q.; Zhou, Z.Y.; Xu, W.C.; Yang, L.H.; Zhang, B.B.; Li, Y.T. Study on inner corrosion behavior of high strength product oil pipelines. Eng. Fail. Anal. 2020, 115, 104659. [Google Scholar] [CrossRef]
- Stipaničev, M.; Turcu, F.; Esnault, L.; Schweitzer, E.W.; Kilian, R.; Basseguy, R. Corrosion behavior of carbon steel in presence of sulfate-reducing bacteria in seawater environment. Electrochim. Acta 2013, 113, 390–406. [Google Scholar] [CrossRef] [Green Version]
- Xin, S.S.; Li, M.C. Electrochemical corrosion characteristics of type 316L stainless steel in hot concentrated seawater. Corros. Sci. 2014, 81, 390–406. [Google Scholar] [CrossRef]
- Hoseinieh, S.M.; Homborg, A.M.; Shahrabi, T.; Mol, J.M.C.; Ramezanzadeh, B. A novel approach for the evaluation of under deposit corrosion in marine environments using combined analysis by electrochemical impedance spectroscopy and electrochemical noise. Electrochim. Acta 2016, 217, 226–241. [Google Scholar] [CrossRef]
- Su, B.X.; Wang, B.B.; Luo, L.S.; Wang, L.; Su, Y.Q.; Wang, F.X.; Xu, Y.J.; Han, B.S.; Huang, H.G.; Guo, J.J.; et al. The corrosion behavior of Ti-6Al-3Nb-2Zr-1Mo alloy: Effects of HCl concentration and temperature. J. Mater. Sci. Technol. 2021, 74, 143–154. [Google Scholar] [CrossRef]
- Tekin, K.C.; Malayoglu, U. Production of plasma electrolytic oxide coatings on Ti-6Al-4V alloy in aluminate-based electrolytes. Surf. Eng. 2017, 33, 787–795. [Google Scholar] [CrossRef]
- Gai, X.; Bai, Y.; Li, J.; Li, S.J.; Hou, W.T.; Hao, Y.L.; Zhang, X.; Yang, R.; Misra, R.D.K. Electrochemical behaviour of passive film formed on the surface of Ti-6Al-4V alloys fabricated by electron beam melting. Corros. Sci. 2018, 145, 80–89. [Google Scholar] [CrossRef]
- Seo, D.I.; Lee, J.B. Effects of competitive anion adsorption (Br− or Cl−) and semiconducting properties of the passive films on the corrosion behavior of the additively manufactured Ti-6Al-4V alloys. Corros. Sci. 2020, 173, 108789. [Google Scholar] [CrossRef]
- Kaur, S.; Sharma, S.; Bala, N. A comparative study of corrosion resistance of biocompatible coating on titanium alloy and stainless steel. Mater. Chem. Phys. 2019, 238, 121923. [Google Scholar] [CrossRef]
- Yang, Z.; Gu, H.; Sha, G.; Lu, W.J.; Yu, W.Q.; Zhang, W.J.; Fu, Y.F.; Wang, K.S.; Wang, L.Q. TC4/Ag metal matrix nanocomposites modified by friction stir processing: Surface characterization, antibacterial property, and cytotoxicity in vitro. ACS Appl. Mater. Interfaces 2018, 10, 41155–41166. [Google Scholar] [CrossRef] [PubMed]
- Fazel, M.; Salimijazi, H.R.; Shamanian, M. Improvement of corrosion and tribocorrosion behavior of pure titanium by subzero anodic spark oxidation. ACS Appl. Mater. Interfaces 2018, 10, 15281–15287. [Google Scholar] [CrossRef]
- Ren, S.; Du, C.W.; Liu, Z.Y.; Li, X.G.; Xiong, J.H.; Li, S.K. Effect of fluoride ions on corrosion behaviour of commercial pure titanium in artificial seawater environment. Appl. Surf. Sci. 2020, 506, 144759. [Google Scholar] [CrossRef]
- Haldar, B.; Karmakar, S.; Saha, P.; Chattopadhyay, A.B. In situ multicomponent MMC coating developed on Ti–6Al–4V substrate. Surf. Eng. 2014, 30, 256–262. [Google Scholar] [CrossRef]
- Tang, J.; Luo, H.Y.; Qi, Y.M.; Xu, P.W.; Ma, S.; Zhang, Z.; Ma, Y. The effect of cryogenic burnishing on the formation mechanism of corrosion product film of Ti-6Al-4V titanium alloy in 0.9% NaCl solution. Surf. Coat. Technol. 2018, 345, 123–131. [Google Scholar] [CrossRef]
- Rahimipour, S.; Rafiei, B.; Salahinejad, E. Organosilane-functionalized hydrothermal-derived coatings on titanium alloys for hydrophobization and corrosion protection. Prog. Org. Coat. 2020, 142, 105594. [Google Scholar] [CrossRef]
- Xing, H.R.; Hu, P.; Li, S.L.; Zuo, Y.G.; Han, J.Y.; Hua, X.J.; Wang, K.S.; Yang, F.; Feng, P.F.; Chang, T. Adsorption and diffusion of oxygen on metal surfaces studied by first-principle study: A review. J. Mater. Sci. Technol. 2021, 62, 180–194. [Google Scholar] [CrossRef]
- Fu, D.L.; Guo, W.Y.; Liu, Y.J.; Chi, Y.H. Adsorption and dissociation of H2S on Mo2C(001) surface-A first-principle study. Appl. Surf. Sci. 2015, 351, 125–134. [Google Scholar] [CrossRef]
- Lin, L.; Yao, L.W.; Li, S.F.; Shi, Z.G.; Xie, K.; Zhu, L.H.; Tao, H.L.; Zhang, Z.Y. Effect of SiC(111) with different layers on adsorption properties of CO molecules. Mater. Today Commun. 2020, 25, 101596. [Google Scholar] [CrossRef]
- Lin, L.; Yao, L.W.; Li, S.F.; Zhu, L.H.; Huang, J.T.; Wang, P.T.; Yu, W.Y.; He, C.Z.; Zhang, Z. The influence of SiC(111) surface with different layers on CH4 adsorption. Surf. Sci. 2020, 702, 121699. [Google Scholar] [CrossRef]
- Pantaroto, H.N.; Cordeiro, J.M.; Pereira, L.T.; de Almeida, A.B.; Junior, F.H.N.; Rangel, E.C.; Azevedo Neto, N.F.; da Silva, J.H.D.; Barão, V.A.R. Sputtered crystalline TiO2 film drives improved surface properties of titanium-based biomedical implants. Mater. Sci. Eng. C 2021, 119, 111638. [Google Scholar] [CrossRef]
- Mattsson, A.; Österlund, L. Adsorption and photoinduced decomposition of acetone and acetic acid on anatase, brookite, and rutile TiO2 nanoparticles. J. Phys. Chem. C 2010, 114, 14121–14132. [Google Scholar] [CrossRef]
- Cui, Y.Y.; Wang, Q.F.; Ren, J.S.; Liu, B.; Yang, G.; Gao, Y.F. Geometric and electronic properties of rutile TiO2 with vanadium implantation: A first-principles calculation. Nucl. Inst. Methods Phys. Res. B 2019, 455, 35–38. [Google Scholar] [CrossRef]
- Morgan, B.J.; Watson, G.W. A DFT+ U description of oxygen vacancies at the TiO2 rutile (110) surface. Surf. Sci. 2007, 601, 5034–5041. (In Chinese) [Google Scholar] [CrossRef]
- Burnside, S.D.; Shklover, V.; Barbé, C.; Comte, P.; Arendse, F.; Brooks, K.; Grätzel, M. Self-organization of TiO2 nanoparticles in thin films. Chem. Mater. 1998, 10, 2419–2425. [Google Scholar] [CrossRef]
- Wang, Y.; Huang, G.S. Adsorption of Au atoms on stoichiometric and reduced TiO2(110) rutile surfaces: A first principles study. Surf. Sci. 2003, 542, 72–80. [Google Scholar] [CrossRef]
- Käckell, P.; Terakura, K. First-principle analysis of the dissociative adsorption of formic acid on rutile TiO2(110). Appl. Surf. Sci. 2000, 166, 370–375. [Google Scholar] [CrossRef]
- Zhao, Y.F.; Ren, S.Y.; Wu, J.; Ji, Z.H.; Ma, Q.; Yang, M. Experimental study on the fabrication of TiO2 phase-junction nanorods and deep removal of mercury from flue gas by photocatalyst. J. Chin. Soc. Power Eng. 2021, 41, 979–983+1018. [Google Scholar] [CrossRef]
- Lin, L.; Shi, Z.G.; Yan, L.B.; Tao, H.L.; Yao, L.W.; Li, S.F.; Xie, K.; Huang, J.T.; Zhang, Z.Y. First-principles study of CO adsorption on Os atom doped anatase TiO2(101) surface. Polyhedron 2020, 191, 114814. [Google Scholar] [CrossRef]
- Guo, Y.X.; Hu, R.M.; Zhou, X.L.; Yu, J.; Wang, L.H. A first principle study on the adsorption of H2O2 on CuO(111) and Ag/CuO(111) surface. Appl. Surf. Sci. 2019, 479, 989–996. [Google Scholar] [CrossRef]
- Su, K.; Liu, D.M.; Pang, H.; Shao, T.M. Improvement on thermal stability of TiAlSiN coatings deposited by IBAD. Surf. Eng. 2018, 34, 504–510. [Google Scholar] [CrossRef]
- Guo, W.B.; She, Z.Y.; Xue, H.T.; Zhang, X.M. Effect of active Ti element on the bonding characteristic of the Ag(111)/α-Al2O3(0001) interface by using first principle calculation. Ceram. Int. 2020, 46, 5430–5435. [Google Scholar] [CrossRef]
- Shi, Z.G.; Lin, L.; Chen, R.X.; Yan, L.B. Adsorption of CO molecules on anatase TiO2(001) loaded with noble metals M (M=Ir/Pd/Pt): A study from DFT calculations. Mater. Today Commun. 2021, 28, 102699. [Google Scholar] [CrossRef]
- Li, Y.Y. Study on stability of titanium alloy passivation film under severe corrosion environment. J. Xi’an Shiyou Univ. Nat. Sci. Ed. 2018, 33, 120–126. [Google Scholar]
- Wen, P.; Li, F.C.; Zhao, Y.; Zhang, F.C.; Tong, L.H. First principles calculation of occupancy, bonding characteristics and alloying effect of Cr, Mo, Ni in bulk alpha-Fe(C). Acta Phys. Sin. 2014, 63, 809. [Google Scholar] [CrossRef]
- Mao, Y.L.; Hao, W.P.; Wei, X.L.; Yuan, J.M.; Zhong, J.X. Edge-adsorption of potassium adatoms on graphene nanoribbon: A first principle study. Appl. Surf. Sci. 2013, 280, 698–704. [Google Scholar] [CrossRef]
- Yang, S.Q.; Liang, G.X.; Lv, M. First-principle study on adsorption energy and electronic characteristics of Ni plating interface. Hot Work. Technol. 2021, 50, 27–30. [Google Scholar] [CrossRef]
- Li, W.; Lu, X.M.; Li, G.Q.; Ma, J.J.; Zeng, P.Y.; Chen, J.F.; Pan, Z.L.; He, Q.Y. First-principle study of SO2 molecule adsorption on Ni-doped vacancy-defected single-walled (8,0) carbon nanotubes. Appl. Surf. Sci. 2016, 364, 560–566. [Google Scholar] [CrossRef]
- Gao, X.; Zhou, Q.; Wang, J.X.; Xu, L.N.; Zeng, W. Adsorption of SO2 molecule on Ni-doped and Pd-doped graphene based on first-principle study. Appl. Surf. Sci. 2020, 517, 146180. [Google Scholar] [CrossRef]
- Lin, L.; Shi, Z.G.; Huang, J.T.; Wang, P.T.; Yu, W.Y.; He, C.Z.; Zhang, Z.Y. Molecular adsorption properties of CH4 with noble metals doped onto oxygen vacancy defect of anatase TiO2(101) surface: First-principles calculations. Appl. Surf. Sci. 2020, 514, 145900. [Google Scholar] [CrossRef]
- Ren, Y.J.; Du, H.Y.; Du, C.Y.; Chen, J.; Li, W.; Qiu, W.; Hsu, J.P.; Jiang, J.Z. Influence of oxygen adsorption on the chemical stability and conductivity of transition metal ceramic coatings: First-principle calculations. Appl. Surf. Sci. 2019, 495, 143530. [Google Scholar] [CrossRef]
- Hu, Y.L.; Bai, L.H.; Tong, Y.G.; Deng, D.Y.; Liang, X.B.; Zhang, J.; Li, Y.J.; Chen, Y.X. First-principle calculation investigation of NbMoTaW based refractory high entropy alloys. J. Alloys Compd. 2020, 827, 153963. [Google Scholar] [CrossRef]
- Luo, H.; Wang, D.Y.; Liu, L.X.; Li, L.C. Theoretical study on the adsorption characteristics of trichlorophenol on TiO2(101) surface. J. At. Mol. Phys. 2020, 37, 349–353. [Google Scholar]
- Yang, X.J.; Du, C.W.; Wan, H.X.; Liu, Z.Y.; Li, X.G. Influence of sulfides on the passivation behavior of titanium alloy TA2 in simulated seawater environments. Appl. Surf. Sci. 2018, 458, 198–209. [Google Scholar] [CrossRef]
- Wei, B.X.; Pang, J.Y.; Xu, J.; Sun, C.; Zhang, H.W.; Wang, Z.Y.; Yu, C.K.; Ke, W. Microbiologically influenced corrosion of TiZrNb medium-entropy alloys by Desulfovibrio desulfuricans. J. Alloys Compd. 2021, 875, 160020. [Google Scholar] [CrossRef]
- Gong, Q.J.; Xiang, Y.; Zhang, J.Q.; Wang, R.T.; Qin, D.H. Influence of elemental sulfur on the corrosion mechanism of X80 steel in supercritical CO2-saturated aqueous phase environment. J. Supercrit. Fluids 2021, 176, 105320. [Google Scholar] [CrossRef]
- Wang, Y.; Wang, B.; He, S.; Zhang, L.; Xing, X.J.; Li, H.X.; Lu, M.X. Unraveling the effect of H2S on the corrosion behavior of high strength sulfur-resistant steel in CO2/H2S/Cl- environments at ultra high temperature and high pressure. J. Nat. Gas Sci. Eng. 2022, 100, 104477. [Google Scholar] [CrossRef]
- Li, Y.F.; Singh, A.; Reidy, K.; Jo, S.S.; Ross, F.M.; Jaramillo, R. Making large-area titanium disulfide films at reduced temperature by balancing the kinetics of sulfurization and roughening. Adv. Funct. Mater. 2020, 30, 2003617. [Google Scholar] [CrossRef]
- Mantha, D.; Wen, X.; Reddy, R.G. High temperature oxidation of a Ti3Al alloy in argon-5% SO2 environment. High Temp. Mater. Processes 2004, 23, 93–102. [Google Scholar] [CrossRef]
- Wei, B.X.; Chen, C.J.; Xu, J.; Yang, L.L.; Jia, Y.X.; Du, Y.; Guo, M.X.; Sun, C.; Wang, Z.Y.; Wang, F.H. Comparing the hot corrosion of (100), (210) and (110) Ni-based superalloys exposed to the mixed salt of Na2SO4-NaCl at 750 °C: Experimental study and first-principles calculation. Corros. Sci. 2022, 195, 109996. [Google Scholar] [CrossRef]
- Qin, M.; Liao, K.X.; He, G.X.; Huang, Y.J.; Wang, M.N.; Zhang, S.J. Main control factors and prediction model of flow-accelerated CO2/H2S synergistic corrosion for X65 steel. Process Saf. Environ. Prot. 2022, 160, 749–762. [Google Scholar] [CrossRef]
Lattice Constant | Calculated Value/Å | Literature Value/Å | Error/% |
---|---|---|---|
a | 4.5940 | 4.5930 | ±0.02 |
c | 2.9590 | 2.9610 | ±0.07 |
c/a | 0.6441 | 0.6447 | ±0.09 |
Model | Final Energy/eV |
---|---|
TiO2 (top)—Cl− | −30,176.98682254 |
TiO2 (bridge)—Cl− | −30,177.36115795 |
TiO2 (hole)—Cl− | −30,177.35786327 |
TiO2 (top)—HS− | −30,061.99607022 |
TiO2 (bridge)—HS− | −30,062.32529929 |
TiO2 (hole)—HS− | −30,062.32232474 |
TiO2 (top)—S2− | −30,045.12435310 |
TiO2 (bridge)—S2− | −30,045.13031885 |
TiO2 (hole)—S2− | −30,045.12848408 |
TiO2 (top)—HCO3− | −31,247.50645571 |
TiO2 (bridge)—HCO3− | −31,250.09178742 |
TiO2 (hole)—HCO3− | −31,249.39763267 |
TiO2 (top)—CO32− | −31,233.00592263 |
TiO2 (bridge)—CO32− | −31,233.01017140 |
TiO2 (hole)—CO32− | −31,233.00957590 |
Atom | Cl− (Cl) | HS− (S) | S2− (S) | HCO3− (O) | CO32− (O) |
---|---|---|---|---|---|
Charge/e | −0.20 | −0.17 | −0.41 | −0.14 | −0.22 |
Model | Final Energy/eV |
---|---|
Cl− | −411.7437852366 |
HS− | −296.3156703881 |
S2− | −280.4987150773 |
HCO3− | −1483.481392861 |
CO32− | −1467.944344893 |
TiO2 (110) | −29,766.99300605 |
Model | Interfacial Binding Energy/eV |
---|---|
TiO2 (bridge)—Cl− | 1.3756333366 |
TiO2 (bridge)—HS− | 0.9833771481 |
TiO2 (bridge)—S2− | 2.3614022773 |
TiO2 (bridge)—HCO3− | 0.382611491 |
TiO2 (bridge)—CO32− | 1.927179543 |
Publisher’s Note: MDPI stays neutral with regard to jurisdictional claims in published maps and institutional affiliations. |
© 2022 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/).
Share and Cite
Dong, P.; Zhang, Y.; Zhu, S.; Nie, Z.; Ma, H.; Liu, Q.; Li, J. First-Principles Study on the Adsorption Characteristics of Corrosive Species on Passive Film TiO2 in a NaCl Solution Containing H2S and CO2. Metals 2022, 12, 1160. https://doi.org/10.3390/met12071160
Dong P, Zhang Y, Zhu S, Nie Z, Ma H, Liu Q, Li J. First-Principles Study on the Adsorption Characteristics of Corrosive Species on Passive Film TiO2 in a NaCl Solution Containing H2S and CO2. Metals. 2022; 12(7):1160. https://doi.org/10.3390/met12071160
Chicago/Turabian StyleDong, Pan, Yanna Zhang, Shidong Zhu, Zhen Nie, Haixia Ma, Qiang Liu, and Jinling Li. 2022. "First-Principles Study on the Adsorption Characteristics of Corrosive Species on Passive Film TiO2 in a NaCl Solution Containing H2S and CO2" Metals 12, no. 7: 1160. https://doi.org/10.3390/met12071160