2026-04-17T01:00:07Zhttps://recercat.cat/oai/request
oai:recercat.cat:2072/3685982024-12-20T18:53:41Zcom_2072_300912com_2072_4427col_2072_301309
RECERCAT author Hegner, Franziska Simone author Forrer, Daniel author Galán-Mascarós, José Ramón author López, Núria author Selloni, Annabella 2020-01-21T16:02:31Z2024-04-23T10:19:13Z 2020-10-11T02:45:07Z2024-04-23T10:19:13Z 2019-10-12 http://hdl.handle.net/2072/368598 https://doi.org/10.1021/acs.jpclett.9b02552 Bismuth vanadate (BiVO4) has emerged as one of the most promising photoanode materials for solar fuel production. Oxygen vacancies play a pivotal role in the photoelectrochemical efficiency, yet their electronic nature and contribution to n-type conductivity are still under debate. Using first-principles calculations, we show that oxygen vacancies in BiVO4 have two distinguishable geometric configurations characterized by either undercoordinated, reduced VIVO3 and BiIIO7 subunits or a VIV−O−VIV/V bridge (split vacancy), quenching the oxygen vacancy site. While both configurations have similar energies in the bulk, the (001) subsurface acts like an energetic sink that stabilizes the split oxygen vacancy by ∼1 eV. The barrierless creation of a bridging V2O7 unit allows for partial electron delocalization throughout the near-surface region, consistent with recent experimental observations indicating that BiVO4(001) is an electron-rich surface. eng L'accés als continguts d'aquest document queda condicionat a l'acceptació de les condicions d'ús establertes per la següent llicència Creative Commons:http://creativecommons.org/licenses/by-nc-nd/4.0/ Versatile Nature of Oxygen Vacancies in Bismuth Vanadate Bulk and (001) Surface info:eu-repo/semantics/article info:eu-repo/semantics/acceptedVersion URL https://recercat.cat/bitstream/2072/368598/5/acs.jpclett.9b02552.pdf File MD5 04e802615c5b6217b03234704af00384 3710556 application/pdf acs.jpclett.9b02552.pdf URL https://recercat.cat/bitstream/2072/368598/1/acs.jpclett.9b02552.pdf.txt File MD5 7369a5f31428386b5b64a5e815d9800c 37339 text/plain acs.jpclett.9b02552.pdf.txt