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

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.

Atomistic simulations on the carbidisation processes in Pd nanoparticles.

The formation of interstitial PdC nanoparticles (NPs) is investigated through DFT calculations. Insights on the mechanisms of carbidisation are obtained whilst the material's behaviour under conditions of increasing C-concentration is examined. Incorporation of C atoms in the Pd octahedral interstitial sites is occurring through the [111] facet with an activation energy barrier of 19.

Defects, Lithium Mobility and Tetravalent Dopants in the LiNbO Cathode Material.

The defect processes of oxides such as self-diffusion impact their performance in electrochemical devices such as batteries and solid oxide fuel cells. The performance of lithium ion batteries can be improved by increasing the Li-ion diffusion. In that respect LiNbO is identified as a positive electrode material for rechargeable lithium ion batteries.

Defect Chemistry and Li-ion Diffusion in LiRuO.

Layered LiRuO is an important candidate cathode material in rechargeable lithium ion batteries because of its novel anionic redox process and high reversible capacity. Atomistic scale simulations are used to calculate the intrinsic defect process, favourable dopants and migration energies of lithium ion diffusions together with migration paths in LiRuO. The Li Frenkel is calculated to be the most favourable intrinsic defect type.

Engineering Transport in Manganites by Tuning Local Nonstoichiometry in Grain Boundaries.

Interface-dominated materials such as nanocrystalline thin films have emerged as an enthralling class of materials able to engineer functional properties of transition metal oxides widely used in energy and information technologies. In particular, it has been proven that strain-induced defects in grain boundaries of manganites deeply impact their functional properties by boosting their oxygen mass transport while abating their electronic and magnetic order. In this work, the origin of these dramatic changes is correlated for the first time with strong modifications of the anionic and cationic composition in the vicinity of strained grain boundary regions.

LiSnO as a Cathode Material for Lithium-ion Batteries: Defects, Lithium Ion Diffusion and Dopants.

Tin-based oxide LiSnO has attracted considerable interest as a promising cathode material for potential use in rechargeable lithium batteries due to its high- capacity. Static atomistic scale simulations are employed to provide insights into the defect chemistry, doping behaviour and lithium diffusion paths in LiSnO. The most favourable intrinsic defect type is Li Frenkel (0.

Defects and lithium migration in LiCuO.

LiCuO is an important candidate material as a cathode in lithium ion batteries. Atomistic simulation methods are used to investigate the defect processes, electronic structure and lithium migration mechanisms in LiCuO. Here we show that the lithium energy of migration via the vacancy mechanism is very low, at 0.