Calculating the adsorption energy of a charged adsorbent in a periodic metallic system – the case of BH<sub>4</sub><sup>−</sup> hydrolysis on the Ag(111) surface
Basil Raju Karimadom, Dan Meyerstein, Haya Kornweitz
Abstract
The hydrolysis of borohydride on the Ag(111) surface is explored theoretically, using the counter-ion method, to obtain the in-depth reaction mechanism.
Topics & Concepts
AdsorptionChemistryBorohydrideAqueous solutionMoleculeIonAtom (system on chip)HydrogenInorganic chemistryHydrogen atomHydrolysisMetalCatalysisSodium borohydrideHydrideMetal ions in aqueous solutionPhysical chemistryOrganic chemistryEmbedded systemComputer scienceAlkylHydrogen Storage and MaterialsAdvanced Chemical Physics StudiesAmmonia Synthesis and Nitrogen Reduction