TY - JOUR
T1 - Structure and energetics of water adsorbed at TiO2 anatase \(101\) and \(001\) surfaces
AU - Vittadini, A.
AU - Selloni, A.
AU - Rotzinger, F. P.
AU - Grätzel, M.
PY - 1998/10/5
Y1 - 1998/10/5
N2 - We present density functional calculations of H2O interacting with the (101) and (001) surfaces of TiO2 anatase at various coverages θ. On the (101) surface, nondissociative molecular adsorption at fivefold coordinated Ti sites is favored at both low and monolayer coverage. On the (001) surface, for θ≤0.5, H2O is adsorbed dissociatively, with an adsorption energy ΔHH, OH∼1.6 eV. At θ = 1, H2O can be adsorbed molecularly (ΔHH2O = 0.82eV/molecule), but a state with half of the H2O adsorbed dissociatively and the other half H bonded in a “second layer” is energetically more favorable. These results are discussed in the context of the available experimental information.
AB - We present density functional calculations of H2O interacting with the (101) and (001) surfaces of TiO2 anatase at various coverages θ. On the (101) surface, nondissociative molecular adsorption at fivefold coordinated Ti sites is favored at both low and monolayer coverage. On the (001) surface, for θ≤0.5, H2O is adsorbed dissociatively, with an adsorption energy ΔHH, OH∼1.6 eV. At θ = 1, H2O can be adsorbed molecularly (ΔHH2O = 0.82eV/molecule), but a state with half of the H2O adsorbed dissociatively and the other half H bonded in a “second layer” is energetically more favorable. These results are discussed in the context of the available experimental information.
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U2 - 10.1103/PhysRevLett.81.2954
DO - 10.1103/PhysRevLett.81.2954
M3 - Article
AN - SCOPUS:0000681160
SN - 0031-9007
VL - 81
SP - 2954
EP - 2957
JO - Physical review letters
JF - Physical review letters
IS - 14
ER -