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Updated: Jan 30, 2026
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Reverse Microemulsion-mediated Synthesis of Monometallic and Bimetallic Early Transition Metal Carbide and Nitride Nanoparticles
Published on: November 27, 2015
11.3K
Hydrogen adsorption on transition metal carbides: a DFT study.
Fabrizio Silveri1, Matthew G Quesne, Alberto Roldan
1School of Chemistry, Cardiff University, Main Building, Park Place, Cardiff CF10 3AT, UK. SilveriF@Cardiff.ac.uk CatlowR@Cardiff.ac.uk.
Physical Chemistry Chemical Physics : PCCP
|January 18, 2019
Summary
This study explores how molecular hydrogen interacts with transition metal carbides like TiC, VC, ZrC, and NbC. Hydrogen adsorption is exothermic, primarily occurring on carbon atoms, with trends linked to material properties.
Area of Science:
- Materials Science
- Surface Science
- Computational Chemistry
Background:
- Transition metal carbides exhibit notable physical properties and catalytic activity.
- Understanding hydrogen interaction with these materials is crucial for applications.
Purpose of the Study:
- Investigate molecular hydrogen adsorption on low-index surfaces of TiC, VC, ZrC, and NbC.
- Identify trends in adsorption energetics based on material characteristics.
- Analyze hydrogen interaction at varying coverage levels.
Main Methods:
- Plane-wave Density Functional Theory (DFT) calculations.
- Ab initio thermodynamics formalism.
- Surface slab modeling.
Main Results:
- Hydrogen adsorption is predominantly exothermic on surface carbon atoms.
- Adsorption energetics correlate with the electronic and geometric features of the carbides.
- Trends in hydrogen interaction were identified across different carbides and surfaces.
Conclusions:
- The study provides insights into hydrogen adsorption mechanisms on transition metal carbides.
- Findings can guide the selection and design of carbides for catalytic applications.
- Computational methods effectively predict material-surface interactions.
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