Mode-specific reactivity of CH4 on Pt(110)-(1×2): The concerted role of stretch and bend excitation
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The experiment performed by Bonneville and Escaig, designed for the direct measurement of the activation parameters of cross-slip, has been repeated. A denser initial dislocation forest density is obtained with a higher predeformation stress compared with ...
The hydrogen-bond network of water is characterized by the presence of coordination defects relative to the ideal tetrahedral network of ice, whose fluctuations determine the static and time-dependent properties of the liquid. Because of topological constr ...
The effects of zeolite structure on the kinetics of n-butane monomolecular cracking and dehydrogenation are investigated for eight zeolites differing in the topology of channels and cages. Monte Carlo simulations are used to calculate enthalpy and entropy ...
The stability of a mixed < c + a > dislocation on the pyramidal I plane in magnesium is studied using molecular dynamics simulations. The dislocation is metastable and undergoes a thermally-activated transition to either a sessile, basal-dissociated < c + ...
We investigate the properties of electronic states and optical transitions in hexagonal GaAs quantum dots within Al0.3Ga0.7As nanowires, grown in axial direction [111]. Such dots are particularly interesting due to their high degree of symmetry. A streamli ...
Extracting reliable thermochemical parameters from molecular dynamics simulations of chemical reactions, although based on ab initio methods, is generally hampered by difficulties in reproducing the results and controlling the statistical errors. This is a ...
Detailed knowledge of hydrocarbon radical thermochemistry is critical for understanding diverse chemical phenomena, ranging from combustion processes to organic reaction mechanisms. Unfortunately, experimental thermochemical data for many radical species t ...
The electron self-exchange reaction CrCl(OH2)5(2+) + Cr(OH2)6(2+) -> Cr(OH2)(6)(2+) + CrCl(OH2)(5)(2+), proceeding via the inner-sphere pathway, was investigated with quantum-chemical methods. Geometry and vibrational frequencies of the precursor/successor ...
The alkali-silica reaction causes long-term degradation in the microstructure of affected concrete as well as macroscopic expansion. In this paper, a micro-mechanical model based upon an explicit representation of the microstructure has been used to simula ...
This paper is the work of working group 2 of the RILEM TC 238-SCM. Its purpose is to review methods to estimate the degree of reaction of supplementary cementitious materials in blended (or composite) cement pastes. We do not consider explicitly the wider ...