Decisive role of nuclear quantum effects on surface mediated water dissociation at finite temperature
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A general method for the direct evaluation of the temperature dependence of the quantum-mechanical reaction rate constant in many-dimensional systems is described. The method is based on the quantum instanton approximation for the rate constant, thermodyna ...
Density functional calculations applying periodic boundary conditions have been performed to investigate adsorption and cracking of light alkanes (C 3-C 6) on zeolite H-ZSM-5. Intrinsic energy barriers were obtained from single-point calculations by applyi ...
We study the phase diagram of an effective ion model of fully ionized hydrogen at ultra-high pressure. We assume that the protons interact with a screened Coulomb potential derived from a static linear response theory. This model accurately reproduces the ...
The purpose of this study is to investigate the modes of vibration of the self-interstitial atoms and the vacancy in bcc iron and to estimate how the vibrational properties can affect the stability of these defects. The phonon density of states of the vaca ...
Surface-state-mediated interactions influence the spatial distribution of adatoms at surfaces. These indirect interactions are the driving force for the creation of superlattices of individual adsorbed atoms when the adatom concentration, the sample temper ...
We study the thermodynamics of cubic Ti1-xAlxN using a unified cluster expansion approach for the alloy problem. The purely configurational part of the alloy Hamiltonian is expanded in terms of concentration- and volume-dependent effective cluster interact ...
A general and rigorous methodology to compute the quantum equilibrium isotope effect is described. Unlike standard approaches, ours does not assume separability of rotational and vibrational motions and does not make the harmonic approximation for vibratio ...
We have performed density-functional theory (DFT) calculations of phase stability, formation energies of radiation defects in tungsten-based binaries W-Ta and W-V. These alloys are candidate for DEMO divertor applications because of their high melting poin ...
We have solved and refined the crystal structure of the orthorhombic gamma-phase of Ca(BD4)(2) by combined synchrotron X-ray powder diffraction, neutron powder diffraction, and ab initio calculations. Among five structural candidates giving the same qualit ...
The surface topography and local surface work function of ultrathin MgO(001) films on Ag(001) have been studied by noncontact atomic force microscopy (nc-AFM) and Kelvin probe force microscopy (KPFM). First principles calculations have been used to explain ...