Perspective on experimental evaluation of adsorption energies at solid/liquid interfaces
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Solid State Electrochemistry"
DOI: 10.1007/s10008-020-04815-8
Abstract: Almost 15 years ago, first papers appeared, in which the density functional theory (DFT) was used to predict activity trends of electrocatalytic reactions. That was a major contribution of computational chemistry in building the theory of… read more here.
Keywords: methodology; liquid interfaces; solid liquid; adsorption energies ... See more keywords
Quantifying solvation energies at solid/liquid interfaces using continuum solvation methods
Sign Up to like & getrecommendations! Published in 2017 at "Molecular Simulation"
DOI: 10.1080/08927022.2016.1273525
Abstract: Abstract To investigate the degree that efficient computational methods can be used for modelling adsorbates at solid/liquid interfaces, we have benchmarked gas phase and solvated energetics for H, O and OH adsorbates on the Pt(1 1 1)… read more here.
Keywords: solvation; liquid interfaces; solid liquid; continuum solvation ... See more keywords