First-principles molecular dynamics simulation of water dissociation on TiO2 (110)

Abstract We have performed first-principles molecular dynamics calculations of water adsorption on TiO2 (110). We find that dissociative adsorption occurs at the fivefold-coordinated Ti site resulting in the formation of two types of hydroxyl group. The vibrational spectra calculated from this hydroxylated surface show that a clear stretch frequency is present for only one of these groups, with vibrations from the other hydroxyl broadened due to hydrogen bonding between the two hydroxyl groups.

[1]  J. Campbell.  The surface science of metal oxides , 1994 .

[2]  B. Alder,et al.  THE GROUND STATE OF THE ELECTRON GAS BY A STOCHASTIC METHOD , 2010 .

[3]  C. Noguera,et al.  Theoretical investigation of hydroxylated oxide surfaces , 1995 .

[4]  Parrinello,et al.  Hydrolysis at stepped MgO surfaces. , 1994, Physical review letters.

[5]  C. Noguera,et al.  Acido-basic properties of simple oxide surfaces. III: Systematics of H+ and OH- adsorption , 1993 .

[6]  Heine,et al.  Optimized and transferable nonlocal separable ab initio pseudopotentials. , 1993, Physical review. B, Condensed matter.

[7]  A. Fujishima,et al.  Electrochemical Photolysis of Water at a Semiconductor Electrode , 1972, Nature.

[8]  M. Parrinello,et al.  Ab initio molecular dynamics of H2O adsorbed on solid MgO , 1995 .

[9]  Ladislas P. Kubin,et al.  Computer Simulation in Materials Science , 1991 .

[10]  T. Arias,et al.  Iterative minimization techniques for ab initio total energy calculations: molecular dynamics and co , 1992 .

[11]  J. Banavar,et al.  Computer Simulation of Liquids , 1988 .

[12]  G. G. Stokes.  "J." , 1890, The New Yale Book of Quotations.

[13]  Clarke,et al.  Dynamics of dissociative chemisorption: Cl2/Si(111)-(2 x 1). , 1993, Physical review letters.

[14]  Richard L. Kurtz,et al.  Synchrotron radiation studies of H2O adsorption on TiO2(110) , 1989 .

[15]  P. Redhead.  Thermal desorption of gases , 1962 .

[16]  A. Becke,et al.  Density-functional exchange-energy approximation with correct asymptotic behavior. , 1988, Physical review. A, General physics.

[17]  Christian Minot,et al.  A theoretical investigation of water adsorption on titanium dioxide surfaces , 1994 .

[18]  Thomas Bredow,et al.  Theoretical investigation of water adsorption at rutile and anatase surfaces , 1995 .

[19]  Jackson,et al.  Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation. , 1992, Physical review. B, Condensed matter.

[20]  Ramamoorthy,et al.  First-principles calculations of the energetics of stoichiometric TiO2 surfaces. , 1994, Physical review. B, Condensed matter.

[21]  J. T. Ranney,et al.  The Surface Science of Metal Oxides , 1995 .

[22]  Mike C. Payne,et al.  Large-scale ab initio total energy calculations on parallel computers , 1992 .

[23]  Charles T. Campbell,et al.  The interaction of H2O with a TiO2(110) surface , 1994 .

[24]  M. J. Gillan,et al.  The adsorption of H2O on TiO2 and SnO2(110) studied by first-principles calculations , 1996 .