Is the doped MoS<sub>2</sub> basal plane an efficient hydrogen evolution catalyst? Calculations of voltage-dependent activation energy
Sander Ø. Hanslin, Hannes Jónsson, Jaakko Akola
Abstract
The thermodynamics of the MoS 2 basal plane can be tuned to be favorable for HER by transition metal doping. However, the calculated activation energy is too high and the experimentally measured activity is unlikely to originate from the basal plane.
Topics & Concepts
ChemistryCatalysisChemical physicsHydrogenDensity functional theoryDopingActivation energyDopantTransition metalAdsorptionPhysical chemistryMaterials scienceComputational chemistryOptoelectronicsOrganic chemistryElectrocatalysts for Energy ConversionChalcogenide Semiconductor Thin FilmsAdvanced Photocatalysis Techniques