Ontology highlight
ABSTRACT:
SUBMITTER: Yan Q
PROVIDER: S-EPMC5373381 | biostudies-literature | 2017 Mar
REPOSITORIES: biostudies-literature
Yan Qimin Q Yu Jie J Suram Santosh K SK Zhou Lan L Shinde Aniketa A Newhouse Paul F PF Chen Wei W Li Guo G Persson Kristin A KA Gregoire John M JM Neaton Jeffrey B JB
Proceedings of the National Academy of Sciences of the United States of America 20170306 12
The limited number of known low-band-gap photoelectrocatalytic materials poses a significant challenge for the generation of chemical fuels from sunlight. Using high-throughput ab initio theory with experiments in an integrated workflow, we find eight ternary vanadate oxide photoanodes in the target band-gap range (1.2-2.8 eV). Detailed analysis of these vanadate compounds reveals the key role of VO<sub>4</sub> structural motifs and electronic band-edge character in efficient photoanodes, initia ...[more]