1900

Hydrogen adsorption on transition metal carbides

Abstract

Transition metal carbides are a class of materials widely known for both their interesting physical properties and catalytic activity. In this work, we have used plane-wave DFT methods to study the interaction with increasing amounts of molecular hydrogen on the low-index surfaces of four major carbides – TiC, VC, ZrC and NbC. Adsorption is found to be generally exothermic and occurs predominantly on the surface carbon atoms. We identify trends over the carbides and their surfaces for the energetics of the adsorption as a function of their electronic and geometrical characteristics. An ab initio thermodynamics formalism is used to study the properties of the slabs as the hydrogen coverage is increased.

Funding source: Cardiff University School of Chemistry; EPSRC low carbon fuels grant (EP/N009533/1)
Countries: United Kingdom
Loading

Article metrics loading...

/content/journal1352
2019-01-17
2021-06-24
http://instance.metastore.ingenta.com/content/journal1352
Loading

Supplements

Hydrogen adsorption on transition metal carbides: a DFT study

This is a required field
Please enter a valid email address
Approval was a Success
Invalid data
An Error Occurred
Approval was partially successful, following selected items could not be processed due to error