Atomistic and electronic structure of metal clusters supported on transition metal carbides: implications for catalysis

Journal article

Several materials composed of metal nanoclusters supported on transition metal carbides (TMCs) are studied via density functional theory, in view of the promising catalytic properties demonstrated experimentally for selected TMC–metal combinations.

Authors: Prats, H; Stamatakis, M

• Publication status: Published
• Peer review status: Peer reviewed
• Publisher: Royal Society of Chemistry
• Journal: Journal of Materials Chemistry A: materials for energy and sustainability
• Volume: 10
• Issue: 3
• Pages: 1522-1534
• Publication date: 2021-12-20
• DOI: 10.1039/d1ta08468b
• EISSN: 2050-7496
• ISSN: 2050-7488
• Language: English
• Keywords: Transition metal; Crystallography; Electronic structure; Nanoclusters; Organic chemistry; Catalysis; Nanotechnology; Density functional theory; Materials science; Chemical physics; Metallurgy; Computational chemistry; Carbide; Metal; Chemistry