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Physical Chemistry Chemical Physics
Volumn 16, Issue 39, 2014, Pages 21002-21015
A quantum mechanical study of water adsorption on the (110) surfaces of rutile SnO2 and TiO2: Investigating the effects of intermolecular interactions using hybrid-exchange density functional theory
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EID: 84907809155     PISSN: 14639076     EISSN: None     Source Type: Journal    
DOI: 10.1039/c4cp01824a     Document Type: Article
Times cited : (23)
References (86)
  • 13
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    • Geometric structure of metal-oxide surfaces, Cambridge University Press, ch. 2.3.3
    • V. E. Henrich, and P. A. Cox, Geometric structure of metal-oxide surfaces, The Surface Science of Metal Oxides, Cambridge University Press, 1994, ch. 2.3.3, pp. 42-49
    • (1994) The Surface Science of Metal Oxides , pp. 42-49
    • Henrich, V.E.1    Cox, P.A.2
  • 16
    • 85035207625 scopus 로고    scopus 로고
    • Typical surfaces contain a small amount of surface oxygen vacancies
    • Typical surfaces contain a small amount of surface oxygen vacancies
  • 66
    • 85035197019 scopus 로고    scopus 로고
    • https://bse.pnl.gov/bse/portal
  • 73
    • 0004033098 scopus 로고
    • Interscience, New York, 2nd edn
    • R. Wyckoff, Crystal Structures, Interscience, New York, 2nd edn, 1964, vol. 1
    • (1964) Crystal Structures , vol.1
    • Wyckoff, R.1
  • 78
    • 85035198463 scopus 로고    scopus 로고
    • At monolayer coverage (1 × 1 unit cell), particularly strong interactions between neighbouring terminal hydroxyls can be seen. The hydroxyls have tilted during the geometry optimisation process in order to maximise the hydrogen bonding interactions and to avoid repulsive interaction between adjacent terminal hydroxyl groups. At lower coverage, this is not necessary. The relative orientation of the hydroxyls is a consequence of the interactions occurring in the system
    • At monolayer coverage (1 × 1 unit cell), particularly strong interactions between neighbouring terminal hydroxyls can be seen. The hydroxyls have tilted during the geometry optimisation process in order to maximise the hydrogen bonding interactions and to avoid repulsive interaction between adjacent terminal hydroxyl groups. At lower coverage, this is not necessary. The relative orientation of the hydroxyls is a consequence of the interactions occurring in the system
  • 79
    • 85035239657 scopus 로고    scopus 로고
    • An interesting point to note is that the BE difference of 0.02 eV between dissociative and mixed adsorption modes is close in value to the thermal energy kT at room temperature, 0.025 eV, which makes it possible for thermal fluctuations in the system to affect the mode of adsorption on the surface
    • An interesting point to note is that the BE difference of 0.02 eV between dissociative and mixed adsorption modes is close in value to the thermal energy kT at room temperature, 0.025 eV, which makes it possible for thermal fluctuations in the system to affect the mode of adsorption on the surface
  • 80
    • 85035195494 scopus 로고    scopus 로고
    • The effect of the symmetry of the system on the BE has been documented previously and can be found in
    • The effect of the symmetry of the system on the BE has been documented previously and can be found in
  • 84
    • 85035242718 scopus 로고    scopus 로고
    • 2(110), there is some hybridisation of the VB states with the CB, and vice versa, which confirms the partially covalent character of Sn-O and Ti-O bonds
    • 2(110), there is some hybridisation of the VB states with the CB, and vice versa, which confirms the partially covalent character of Sn-O and Ti-O bonds

* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.