Abstract
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.
Highlights
Transition metal carbides (TMCs) have been attracting an increasing amount of interest in the last few decades in the eld of heterogeneous catalysis due to the following features: (i) they are very resistant and refractory, with melting points in the vicinity of 3000 C,1 (ii) they exhibit high resistance to carbon deposition or sulphur poisoning,[2] two of the main weaknesses of commercial catalysts, and (iii) their economic cost is much lower than that of Pt-group metals
Metal clusters bind to surface C atoms in a 2D con guration, exhibiting adsorption energies per atom that range from À2 to À3 eV on the cubic TMC (001) facets, and from À3 to À5 eV on the more reactive hexagonal TMC (001) facets
Due to the strong metal–support interactions, the diffusion barriers of. Paper these clusters should be quite high, making them resistant to aggregation/sintering, especially those supported on the hexagonal TMC (001) facets
Summary
Transition metal carbides (TMCs) have been attracting an increasing amount of interest in the last few decades in the eld of heterogeneous catalysis due to the following features: (i) they are very resistant and refractory, with melting points in the vicinity of 3000 C,1 (ii) they exhibit high resistance to carbon deposition or sulphur poisoning,[2] two of the main weaknesses of commercial catalysts, and (iii) their economic cost is much lower than that of Pt-group metals. Our study employs periodic DFT calculations within a high-throughput screening framework to obtain the structural and electronic properties of these materials. The results obtained from this study yield valuable insight about the catalytic properties of these materials and are expected to motivate and guide further theoretical and experimental studies on metal cluster-supported TMC as catalysts for reactions of practical importance. The rest of this manuscript is organised as follows. The ‘Atomistic structure and binding strength’ section begins with a description of the size and con gurations studied for the supported clusters, followed by an analysis of the most stable con gurations and their adsorption and formation energies. In the ‘Conclusions’ section, a brief summary of the main results is provided along with a discussion on the potential catalytic properties of these materials
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