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Defect engineering in BiVO4 photoanodes: the synergistic role of nitrogen doping and oxygen vacancy for oxygen evolution reaction

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Názov: Defect engineering in BiVO4 photoanodes: the synergistic role of nitrogen doping and oxygen vacancy for oxygen evolution reaction
Autori: Liang, Qiuhua, 1991, Ouhbi, Hassan, 1989, Österbacka, Nicklas, 1993, Ambrosio, Francesco, Wiktor, Julia, 1988
Zdroj: Harnessing Localized Charges for Advancing Polar Materials Engineering (POLARISE) Atomistisk design av fotoadsorberande material JPhys Energy. 7(4)
Predmety: photoelectrochemical (PEC) water splitting, density functional theory (DFT), oxygen evolution reaction (OER)
Popis: Bismuth vanadate (BiVO4) is one of the most promising photoanode materials for water splitting, yet its intrinsic oxygen evolution reaction (OER) performance is limited. Here, we employ hybrid density functional theory calculations to investigate the synergistic effects of nitrogen doping and oxygen vacancy formation on BiVO4 for the OER. We analyze two OER mechanisms, the traditional single-site adsorption evolution mechanism (AEM) and the dual-site bridging mechanism (DSBM), to understand the enhanced catalytic activity observed experimentally. Our results show that nitrogen doping on the surface, combined with the creation of a vanadium active site through oxygen vacancy, significantly reduces the OER overpotential from 1.44 V in pristine BiVO4 to 0.93 V (AEM) and 1.16 V (DSBM). Besides, the nitrogen dopants on the surface alter the local acid-base chemistry: proton adsorption on nitrogen becomes 0.52 eV more favorable than on oxygen, and water dissociation is 0.31 eV easier at the V site than at the Bi site. By offering low-energy proton-binding sites, nitrogen stabilizes key intermediates and favors formation of a stable O–O dimer, producing a pronounced reduction in overpotential. These findings highlight that the effective defect engineering strategies can significantly enhance the overall performance of BiVO4- based photoanodes in operational photoelectrochemical systems.
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Prístupová URL adresa: https://research.chalmers.se/publication/548865
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Items – Name: Title
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  Data: Defect engineering in BiVO4 photoanodes: the synergistic role of nitrogen doping and oxygen vacancy for oxygen evolution reaction
– Name: Author
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  Data: <searchLink fieldCode="AR" term="%22Liang%2C+Qiuhua%22">Liang, Qiuhua</searchLink>, 1991<br /><searchLink fieldCode="AR" term="%22Ouhbi%2C+Hassan%22">Ouhbi, Hassan</searchLink>, 1989<br /><searchLink fieldCode="AR" term="%22Österbacka%2C+Nicklas%22">Österbacka, Nicklas</searchLink>, 1993<br /><searchLink fieldCode="AR" term="%22Ambrosio%2C+Francesco%22">Ambrosio, Francesco</searchLink><br /><searchLink fieldCode="AR" term="%22Wiktor%2C+Julia%22">Wiktor, Julia</searchLink>, 1988
– Name: TitleSource
  Label: Source
  Group: Src
  Data: <i>Harnessing Localized Charges for Advancing Polar Materials Engineering (POLARISE) Atomistisk design av fotoadsorberande material JPhys Energy</i>. 7(4)
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  Data: <searchLink fieldCode="DE" term="%22photoelectrochemical+%28PEC%29+water+splitting%22">photoelectrochemical (PEC) water splitting</searchLink><br /><searchLink fieldCode="DE" term="%22density+functional+theory+%28DFT%29%22">density functional theory (DFT)</searchLink><br /><searchLink fieldCode="DE" term="%22oxygen+evolution+reaction+%28OER%29%22">oxygen evolution reaction (OER)</searchLink>
– Name: Abstract
  Label: Description
  Group: Ab
  Data: Bismuth vanadate (BiVO4) is one of the most promising photoanode materials for water splitting, yet its intrinsic oxygen evolution reaction (OER) performance is limited. Here, we employ hybrid density functional theory calculations to investigate the synergistic effects of nitrogen doping and oxygen vacancy formation on BiVO4 for the OER. We analyze two OER mechanisms, the traditional single-site adsorption evolution mechanism (AEM) and the dual-site bridging mechanism (DSBM), to understand the enhanced catalytic activity observed experimentally. Our results show that nitrogen doping on the surface, combined with the creation of a vanadium active site through oxygen vacancy, significantly reduces the OER overpotential from 1.44 V in pristine BiVO4 to 0.93 V (AEM) and 1.16 V (DSBM). Besides, the nitrogen dopants on the surface alter the local acid-base chemistry: proton adsorption on nitrogen becomes 0.52 eV more favorable than on oxygen, and water dissociation is 0.31 eV easier at the V site than at the Bi site. By offering low-energy proton-binding sites, nitrogen stabilizes key intermediates and favors formation of a stable O–O dimer, producing a pronounced reduction in overpotential. These findings highlight that the effective defect engineering strategies can significantly enhance the overall performance of BiVO4- based photoanodes in operational photoelectrochemical systems.
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        Value: 10.1088/2515-7655/ae1061
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      – Text: English
    Subjects:
      – SubjectFull: photoelectrochemical (PEC) water splitting
        Type: general
      – SubjectFull: density functional theory (DFT)
        Type: general
      – SubjectFull: oxygen evolution reaction (OER)
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      – TitleFull: Defect engineering in BiVO4 photoanodes: the synergistic role of nitrogen doping and oxygen vacancy for oxygen evolution reaction
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              M: 01
              Type: published
              Y: 2025
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            – TitleFull: Harnessing Localized Charges for Advancing Polar Materials Engineering (POLARISE) Atomistisk design av fotoadsorberande material JPhys Energy
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