Cooperative Interactions between Surface Terminations Explain Photocatalytic Water Splitting Activity on 
<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline" overflow="scroll"><mml:msub><mml:mrow><mml:mi>Sr</mml:mi><mml:mi>Ti</mml:mi><mml:mi mathvariant="normal">O</mml:mi></mml:mrow><mml:mn>3</mml:mn></mml:msub></mml:math>

Sharma, Vidushi; Bein, Benjamin; Amanda, Lai,; Pamuk, Betül; Dreyer, Cyrus E.; Fernández-Serra, Mariví; Dawber, Matthew

doi:10.1103/prxenergy.1.023002

Cited by 6 publications

(1 citation statement)

References 72 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…For SrTiO 3 surfaces long-range interactions are reported [24,25]. To counteract those interactions a popular geometry is a symmetric 13 layer slab [25,26]. However, for a 3 × 3 surface, this would require massive computational effort.…”

Section: Simulationmentioning

confidence: 99%

Strain-induced enhancement of surface self-diffusion on strontium titanate (001) surfaces

Gueckelhorn,

Kersch,

Ruediger

2024

J. Phys.: Condens. Matter

View full text Add to dashboard Cite

We present a numerical investigation of self-diffusion on strontium titanate TiO2-terminated (001) surfaces via density functional theory. Our calculations first indicate that Ti has the highest diffusion barrier with approximately 2.20 eV, thus representing the rate-limiting step for surface self-diffusion. Furthermore, the higher energy barriers of O and Ti in comparison to O2 and TiO2 indicate electronic activity with the surface atoms. Under the consideration of equi-biaxial strain as it would be encountered in e.g. heteroepitaxial thin films, the diffusion barriers for surface self-diffusion decrease for both compressive and tensile strains between −6% and 2%. For larger strains, we observe plastic deformations. This possibility to lower the energy barrier paves the way for accelerated and possible new mechanisms of surface diffusion and reconstruction of strontium titanate structures in a wide range of applications.

show abstract