Significant Impact of Exposed Facets on the BiVO4 Material Performance for Photocatalytic Water Splitting Reactions

Sheikha F. Lardhi; Luigi Cavallo; Moussab Harb

doi:10.1021/acs.jpclett.0c01234

Significant Impact of Exposed Facets on the BiVO4 Material Performance for Photocatalytic Water Splitting Reactions

Sheikha F. Lardhi, Luigi Cavallo, Moussab Harb

Research output: Contribution to journal › Article › peer-review

49 Scopus citations

Abstract

The impact of the four predominant (010), (110), (001), and (121) exposed facets obtained experimentally for monoclinic BiVO4 on its photocatalytic performance for water splitting reactions is investigated on the basis of the hybrid density functional theory including the spin–orbit coupling. Although their electronic structure is similar, their transport and redox properties reveal anisotropic characters based on the crystal orientation and termination. The particular role of each facet in proton reduction was correlated with the surface Bi coordination number and their geometrical distribution. Our work predicts the (001) facet as the only good candidate for both HER and OER, while the (010) facet is a fitting candidate for OER only. The (110) and (121) surfaces are acceptable candidates only for OER but less potential than (001) and (010). These outcomes will efficiently conduct experimentalists for an attentive design of facet-oriented BiVO4 samples toward improving water oxidation and proton reduction.

Original language	English (US)
Pages (from-to)	5497-5503
Number of pages	7
Journal	The Journal of Physical Chemistry Letters
DOIs	https://doi.org/10.1021/acs.jpclett.0c01234
State	Published - Jun 26 2020

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

Access to Document

10.1021/acs.jpclett.0c01234

https://repository.kaust.edu.sa/bitstream/10754/663895/1/acs.jpclett.0c01234.pdf

Cite this

@article{67d7efe7fb5d475b86fa97ef86cb2b0c,

title = "Significant Impact of Exposed Facets on the BiVO4 Material Performance for Photocatalytic Water Splitting Reactions",

abstract = "The impact of the four predominant (010), (110), (001), and (121) exposed facets obtained experimentally for monoclinic BiVO4 on its photocatalytic performance for water splitting reactions is investigated on the basis of the hybrid density functional theory including the spin–orbit coupling. Although their electronic structure is similar, their transport and redox properties reveal anisotropic characters based on the crystal orientation and termination. The particular role of each facet in proton reduction was correlated with the surface Bi coordination number and their geometrical distribution. Our work predicts the (001) facet as the only good candidate for both HER and OER, while the (010) facet is a fitting candidate for OER only. The (110) and (121) surfaces are acceptable candidates only for OER but less potential than (001) and (010). These outcomes will efficiently conduct experimentalists for an attentive design of facet-oriented BiVO4 samples toward improving water oxidation and proton reduction.",

author = "Lardhi, {Sheikha F.} and Luigi Cavallo and Moussab Harb",

note = "KAUST Repository Item: Exported on 2020-10-01 Acknowledgements: This research was supported by the King Abdullah University of Science and Technology (KAUST). The authors warmly acknowledge the KAUST Supercomputing Laboratory (KSL) for the CPU hours attributed to this work.",

year = "2020",

month = jun,

day = "26",

doi = "10.1021/acs.jpclett.0c01234",

language = "English (US)",

pages = "5497--5503",

journal = "The Journal of Physical Chemistry Letters",

issn = "1948-7185",

publisher = "American Chemical Society",

}

TY - JOUR

T1 - Significant Impact of Exposed Facets on the BiVO4 Material Performance for Photocatalytic Water Splitting Reactions

AU - Lardhi, Sheikha F.

AU - Cavallo, Luigi

AU - Harb, Moussab

N1 - KAUST Repository Item: Exported on 2020-10-01 Acknowledgements: This research was supported by the King Abdullah University of Science and Technology (KAUST). The authors warmly acknowledge the KAUST Supercomputing Laboratory (KSL) for the CPU hours attributed to this work.

PY - 2020/6/26

Y1 - 2020/6/26

N2 - The impact of the four predominant (010), (110), (001), and (121) exposed facets obtained experimentally for monoclinic BiVO4 on its photocatalytic performance for water splitting reactions is investigated on the basis of the hybrid density functional theory including the spin–orbit coupling. Although their electronic structure is similar, their transport and redox properties reveal anisotropic characters based on the crystal orientation and termination. The particular role of each facet in proton reduction was correlated with the surface Bi coordination number and their geometrical distribution. Our work predicts the (001) facet as the only good candidate for both HER and OER, while the (010) facet is a fitting candidate for OER only. The (110) and (121) surfaces are acceptable candidates only for OER but less potential than (001) and (010). These outcomes will efficiently conduct experimentalists for an attentive design of facet-oriented BiVO4 samples toward improving water oxidation and proton reduction.

AB - The impact of the four predominant (010), (110), (001), and (121) exposed facets obtained experimentally for monoclinic BiVO4 on its photocatalytic performance for water splitting reactions is investigated on the basis of the hybrid density functional theory including the spin–orbit coupling. Although their electronic structure is similar, their transport and redox properties reveal anisotropic characters based on the crystal orientation and termination. The particular role of each facet in proton reduction was correlated with the surface Bi coordination number and their geometrical distribution. Our work predicts the (001) facet as the only good candidate for both HER and OER, while the (010) facet is a fitting candidate for OER only. The (110) and (121) surfaces are acceptable candidates only for OER but less potential than (001) and (010). These outcomes will efficiently conduct experimentalists for an attentive design of facet-oriented BiVO4 samples toward improving water oxidation and proton reduction.

UR - http://hdl.handle.net/10754/663895

UR - https://pubs.acs.org/doi/10.1021/acs.jpclett.0c01234

U2 - 10.1021/acs.jpclett.0c01234

DO - 10.1021/acs.jpclett.0c01234

M3 - Article

C2 - 32586096

SN - 1948-7185

SP - 5497

EP - 5503

JO - The Journal of Physical Chemistry Letters

JF - The Journal of Physical Chemistry Letters

ER -

Significant Impact of Exposed Facets on the BiVO4 Material Performance for Photocatalytic Water Splitting Reactions

Abstract

UN SDGs

Access to Document

Other files and links

Fingerprint

Cite this