posted on 2023-02-20, 18:14authored bySajad Bazrafshan, Jiangang He, S. Shahab Naghavi
Realizing green hydrogen generation is contingent on
developing
low-cost, ecofriendly, and viable photocatalysts for water splitting.
Using first-principles screening, we filtered out several Ba-based
double perovskites (i.e., Ba2BB′O6) that are desired for such applications. Detailed chemical
and electronic structure analyses reveal that all of the studied double
perovskites, despite their disparate compositions, fall into five
classes, depending on the orbital occupancy of the B and B′ cations. Of the five different classes,
class I with the B = B′ =
d10s0 electronic configuration has proper band
gap ranges (1.4–2.8 eV) and significant optical absorption
coefficients, making them viable photocatalysts for visible-light-driven
one- and two-photon water-splitting reactions. Among the materials
examined, Ba2AgIO6, Ba2CdTeO6, Ba2InSbO6, and Ba2BiSbO6, the only class V materials, stand out for their favorable
optical absorptions and low exciton binding energies. The other classes
include perovskites with large band gaps (>3 eV) that are suggested
as transparent anode and cathode shields to protect photocatalysts
from corrosion. Our findings provide valuable insights into exploring
a rich family of nontoxic, highly effective Ba-based double perovskites
for photocatalytic water-splitting applications.