1,721,079 research outputs found
Reactivity and energy level of a localized hole in liquid water
No full textWe study the reactivity and the energy level associated with the reduction of the H2O+ radical cation in liquid water by combining ab initio molecular dynamics simulations at the hybrid functional level, a grand-canonical formulation of solutes in aqueous solution, and nudge-elastic-band calculations. We demonstrate that this extremely oxidative solute promptly dissociates and calculate an energy barrier for the reaction of 0.06 eV, consistent with the short measured lifetimes. We calculate the energy level related to the H2O+/H2O redox couple with respect to the vacuum level and to the computational standard hydrogen electrode (SHE), using the thermodynamic integration method. This energy level is found to lie at 3.8 +/- 0.1 eV above the SHE level, in remarkable agreement with a previous estimate based on thermodynamical data. The implications of the present results for the mechanism of water splitting at the heterogenous semiconductor-water interface are discussed
Polarizability and dielectric constant in density-functional supercell calculations with discrete k-point sampling
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Finite electric fields in density functional calculations with periodic boundary conditions
No full textComment on "fraction of boroxol rings in vitreous boron oxide from a first-principles analysis of Raman and NMR spectra" Umari and Pasquarello reply
No full textFirst-principles analysis of the Raman spectrum of vitreous silica: comparison with the vibrational density of states
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Fraction of broxol rings in vitreous boron oxide from a first-principles analysis of Raman and NMR spectra
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