Bridging the size gap between experiment and theory: large-scale DFT calculations on realistic sized Pd particles for acetylene hydrogenation.

ABSTRACT: Metal nanoparticles, often supported on metal oxide promoters, are a cornerstone of heterogeneous catalysis. Experimentally, size effects are well-established and are manifested through changes to catalyst selectivity, activity and durability. Density Functional Theory (DFT) calculations have provided an attractive way to study these effects and rationalise the change in nanoparticle properties. However such computational studies are typically limited to smaller nanoparticles (approximately up to 50 atoms) due to the large computational cost of DFT. How well can such simulations describe the electronic properties of the much larger nanoparticles that are often used in practice? In this study, we use the ONETEP code, which is able to achieve more favourable computational scaling for metalli

SUBMITTER: Kordatos A 

PROVIDER: S-EPMC11367406 | biostudies-literature | 2024 Aug

REPOSITORIES: biostudies-literature