English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Tools annual

Global: Zendy Free Plan

Global: Zendy Tools monthly

Global: Zendy Plus monthly

Green production of hydrogen is possible with photocatalytic water splitting, where hydrogen is produced while water is reduced by using energy derived from light. In this study, density functional theory (DFT) is employed to gain insights into the photocatalytic performance of La 5 Ti 2 AgS 5 O 7 and La 5 Ti 2 CuS 5 O 7 -two emerging candidate materials for water splitting. The electronic structure of both bulk materials was calculated by using hybrid DFT, which indicated the band gaps and charge carrier effective masses are suitable for photocatalytic water splitting. Notably, the unique one-dimensional octahedral TiO  x  S 6- x  and tetragonal MS 4 channels formed provide a structural separation for photoexcited charge carriers which should inhibit charge recombination. Band alignments of surfaces that appear on the Wulff constructions of 12 nonpolar symmetric surface slabs were calculated by using hybrid DFT for each of the materials. All surfaces of La 5 Ti 2 AgS 5 O 7 have band edge positions suitable for hydrogen evolution; however, the small overpotentials on the largest facets likely decrease the photocatalytic activity. In La 5 Ti 2 CuS 5 O 7 , 72% of the surface area can support oxygen evolution thermodynamically and kinetically. Based on their similar electronic structures, La 5 Ti 2 AgS 5 O 7 and La 5 Ti 2 CuS 5 O 7 could be effectively employed in Z-scheme photocatalytic water splitting.

acs applied energy materials

Understanding the Photocatalytic Activity of La5Ti2AgS5O7 and La5Ti2CuS5O7 for Green Hydrogen Production: Computational Insights