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Volumn 13, Issue 27, 2011, Pages 12447-12453

Trends in water monomer adsorption and dissociation on flat insulating surfaces

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EID: 79960768745     PISSN: 14639076     EISSN: None     Source Type: Journal    
DOI: 10.1039/c1cp20846b     Document Type: Article
Times cited : (42)

References (65)
  • 45
    • 85032764390 scopus 로고    scopus 로고
    • The particular PAW potentials used in our calculations include the following number of valence electrons in the potentials: 8 (Mg), 10 (Ca), 10 (Sr), 10 (Ba), 6 (O), 6 (S), 7 (F), 7 (Cl), 3 (Li), 7 (Na), 9 (K), 9 (Rb), and 9 (Cs)
    • The particular PAW potentials used in our calculations include the following number of valence electrons in the potentials: 8 (Mg), 10 (Ca), 10 (Sr), 10 (Ba), 6 (O), 6 (S), 7 (F), 7 (Cl), 3 (Li), 7 (Na), 9 (K), 9 (Rb), and 9 (Cs)
  • 46
    • 85032765433 scopus 로고    scopus 로고
    • For example, the adsorption energy in the most stable adsorption structure is -0.48 (-0.48), -0.90 (-0.91), -1.26 (-1.27), -1.49 (-1.48) eV with three (eight) layer slabs on MgO, CaO, SrO, and BaO, respectively
    • For example, the adsorption energy in the most stable adsorption structure is -0.48 (-0.48), -0.90 (-0.91), -1.26 (-1.27), -1.49 (-1.48) eV with three (eight) layer slabs on MgO, CaO, SrO, and BaO, respectively
  • 49
    • 0003470014 scopus 로고
    • 0 are 4.25 (4.21) Å for MgO, 4.84 (4.81) Å for CaO, 5.20 (5.16) Å for SrO, 5.61 (5.52) Å for BaO, 5.23 (5.20) Å for MgS, 5.72 (5.69) Å for CaS, 6.06 (6.02) Å for SrS, 6.46 (6.39) Å for BaS, 4.08 (4.02) Å for LiF, 4.70 (4.62) Å for NaF, 5.42 (5.35) Å for KF, 5.74 (5.64) Å for RbF, 6.12 (6.01) Å for CsF, 5.16 (5.13) Å for LiCl, 5.70 (5.64) Å for NaCl, 6.39 (6.29) Å for KCl, and 6.71 (6.58) Å for RbCl, respectively. Experimental values are taken from, Thomson Learning, USA
    • 0 are 4.25 (4.21) Å for MgO, 4.84 (4.81) Å for CaO, 5.20 (5.16) Å for SrO, 5.61 (5.52) Å for BaO, 5.23 (5.20) Å for MgS, 5.72 (5.69) Å for CaS, 6.06 (6.02) Å for SrS, 6.46 (6.39) Å for BaS, 4.08 (4.02) Å for LiF, 4.70 (4.62) Å for NaF, 5.42 (5.35) Å for KF, 5.74 (5.64) Å for RbF, 6.12 (6.01) Å for CsF, 5.16 (5.13) Å for LiCl, 5.70 (5.64) Å for NaCl, 6.39 (6.29) Å for KCl, and 6.71 (6.58) Å for RbCl, respectively. Experimental values are taken from N. W. Ashcroft, and N. D. Mermin, Solid State Physics, Thomson Learning, USA, 1976
    • (1976) Solid State Physics
    • Ashcroft, N.W.1    Mermin, N.D.2
  • 54
    • 72249104051 scopus 로고    scopus 로고
    • The difference between the original vdW-DFT of Dion et al. and optB88-vdW is simply in the choice of exchange functionals, with the optB88 exchange functional yielding more accurate interaction energies than the original choice of revPBE. More details can be found in
    • The difference between the original vdW-DFT of Dion et al. and optB88-vdW is simply in the choice of exchange functionals, with the optB88 exchange functional yielding more accurate interaction energies than the original choice of revPBE. More details can be found in J. Klimeš, D. R. Bowler, A. Michaelides J. Phys.: Condens. Matter, 2010, 22, 022201.
    • (2010) J. Phys.: Condens. Matter , vol.22 , pp. 22201
    • Klimeš, J.1    Bowler, D.R.2    Michaelides, A.3
  • 56
    • 85032756006 scopus 로고    scopus 로고
    • The adsorption structures considered include ones with the oxygen of the (intact and dissociated) water located on the surface cation and anion sites as well as ones with (intact and dissociated) water bridging between these sites. At each site a variety of orientations for the molecule was examined
    • The adsorption structures considered include ones with the oxygen of the (intact and dissociated) water located on the surface cation and anion sites as well as ones with (intact and dissociated) water bridging between these sites. At each site a variety of orientations for the molecule was examined
  • 60
    • 85032783452 scopus 로고    scopus 로고
    • The Type III structure in Fig. 1 is another adsorption structure that involves hydrogen bonding with the surface. The same trends and conclusions can be drawn from the Type II and Type III structures in our calculations
    • The Type III structure in Fig. 1 is another adsorption structure that involves hydrogen bonding with the surface. The same trends and conclusions can be drawn from the Type II and Type III structures in our calculations
  • 61
    • 79960792429 scopus 로고    scopus 로고
    • First principles studies of water and ice on oxide surfaces, UCL, Available at
    • X. L. Hu, First principles studies of water and ice on oxide surfaces, PhD thesis, UCL, 2010, Available at www.chem.ucl.ac.uk/ice
    • (2010) PhD thesis
    • Hu, X.L.1
  • 62
    • 85032775217 scopus 로고    scopus 로고
    • Decompositions of the adsorption energies have been performed on all surfaces. For clarity in Fig. 4, the results of the fluoride and chloride series are not shown
    • Decompositions of the adsorption energies have been performed on all surfaces. For clarity in Fig. 4, the results of the fluoride and chloride series are not shown
  • 63
    • 85032762134 scopus 로고    scopus 로고
    • agreement with previous DFT studies,47,48 on the clean MgO(001) surface the metal ions sit inside the oxygen ions, with a negative value of the rumpling Δd. On CaO(001) the rumpling is almost zero and on SrO(001) and BaO(001) a positive rumpling is obtained, with the metal ions outside the oxygens
    • In agreement with previous DFT studies,47,48 on the clean MgO(001) surface the metal ions sit inside the oxygen ions, with a negative value of the rumpling Δd. On CaO(001) the rumpling is almost zero and on SrO(001) and BaO(001) a positive rumpling is obtained, with the metal ions outside the oxygens


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