Thermodynamics of hydrogen adsorption on ruthenium <i>fcc</i> surfaces: a density functional theory study
Marietjie J. Ungerer, Nora H. de Leeuw
Abstract
In this DFT study, the fcc Ru surfaces were systematically covered with hydrogen, focussing on the geometry, stability, adsorption energy and including thermodynamic analysis of the surface coverage. No evolution or surface poisoning was observed.
Topics & Concepts
AdsorptionDensity functional theoryRutheniumHydrogenThermodynamicsMaterials scienceChemical stabilityPhysical chemistrySurface (topology)ChemistryChemical physicsComputational chemistryPhysicsCatalysisGeometryOrganic chemistryMathematicsAdvanced Chemical Physics StudiesHydrogen Storage and MaterialsCatalytic Processes in Materials Science