Remarkable Influence of α-SnWO4 Exposed Facets on Its Photocatalytic Performance for H2 and O2 Evolution Reactions

Moussab Harb; Luigi Cavallo; Jean-Marie Basset

doi:10.1021/acs.jpcc.0c06718

Remarkable Influence of α-SnWO4 Exposed Facets on Its Photocatalytic Performance for H2 and O2 Evolution Reactions

Moussab Harb, Luigi Cavallo, Jean-Marie Basset

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

12 Scopus citations

Abstract

A significant effect of the five major (121), (210), (111), (200), and (040) exposed facets obtained experimentally for orthorhombic α-SnWO4 material on its performance for photocatalytic water splitting is highlighted from a hybrid DFT-based comprehensive study. Their electronic, redox, and transport characteristics reveal significant anisotropic characters. The specific function of each surface in water oxidation and proton reduction is in direct relationship with the exposed W coordination number. Our study predicts the (210) facet as being the only possible good candidate for OER and HER upon surface modification, whereas the (200) facet is found a good candidate only for HER. The (121) facet is an acceptable candidate for both OER and HER and the (111) facet for HER only but less potentials than (210) and (200). The (040) facet is an unsuitable candidate neither for OER nor for HER. Interestingly, the proposed (001) facet is predicted to be the best candidate for HER. These results indicate the right direction to be followed for enhanced photocatalytic water splitting reactions based on a rational design of facet-oriented α-SnWO4 samples.

Original language	English (US)
Journal	The Journal of Physical Chemistry C
DOIs	https://doi.org/10.1021/acs.jpcc.0c06718
State	Published - Jul 31 2020

Bibliographical 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.

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title = "Remarkable Influence of α-SnWO4 Exposed Facets on Its Photocatalytic Performance for H2 and O2 Evolution Reactions",

abstract = "A significant effect of the five major (121), (210), (111), (200), and (040) exposed facets obtained experimentally for orthorhombic α-SnWO4 material on its performance for photocatalytic water splitting is highlighted from a hybrid DFT-based comprehensive study. Their electronic, redox, and transport characteristics reveal significant anisotropic characters. The specific function of each surface in water oxidation and proton reduction is in direct relationship with the exposed W coordination number. Our study predicts the (210) facet as being the only possible good candidate for OER and HER upon surface modification, whereas the (200) facet is found a good candidate only for HER. The (121) facet is an acceptable candidate for both OER and HER and the (111) facet for HER only but less potentials than (210) and (200). The (040) facet is an unsuitable candidate neither for OER nor for HER. Interestingly, the proposed (001) facet is predicted to be the best candidate for HER. These results indicate the right direction to be followed for enhanced photocatalytic water splitting reactions based on a rational design of facet-oriented α-SnWO4 samples.",

author = "Moussab Harb and Luigi Cavallo and Jean-Marie Basset",

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.",

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language = "English (US)",

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AU - Harb, Moussab

AU - Cavallo, Luigi

AU - Basset, Jean-Marie

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 - 2020/7/31

Y1 - 2020/7/31

N2 - A significant effect of the five major (121), (210), (111), (200), and (040) exposed facets obtained experimentally for orthorhombic α-SnWO4 material on its performance for photocatalytic water splitting is highlighted from a hybrid DFT-based comprehensive study. Their electronic, redox, and transport characteristics reveal significant anisotropic characters. The specific function of each surface in water oxidation and proton reduction is in direct relationship with the exposed W coordination number. Our study predicts the (210) facet as being the only possible good candidate for OER and HER upon surface modification, whereas the (200) facet is found a good candidate only for HER. The (121) facet is an acceptable candidate for both OER and HER and the (111) facet for HER only but less potentials than (210) and (200). The (040) facet is an unsuitable candidate neither for OER nor for HER. Interestingly, the proposed (001) facet is predicted to be the best candidate for HER. These results indicate the right direction to be followed for enhanced photocatalytic water splitting reactions based on a rational design of facet-oriented α-SnWO4 samples.

AB - A significant effect of the five major (121), (210), (111), (200), and (040) exposed facets obtained experimentally for orthorhombic α-SnWO4 material on its performance for photocatalytic water splitting is highlighted from a hybrid DFT-based comprehensive study. Their electronic, redox, and transport characteristics reveal significant anisotropic characters. The specific function of each surface in water oxidation and proton reduction is in direct relationship with the exposed W coordination number. Our study predicts the (210) facet as being the only possible good candidate for OER and HER upon surface modification, whereas the (200) facet is found a good candidate only for HER. The (121) facet is an acceptable candidate for both OER and HER and the (111) facet for HER only but less potentials than (210) and (200). The (040) facet is an unsuitable candidate neither for OER nor for HER. Interestingly, the proposed (001) facet is predicted to be the best candidate for HER. These results indicate the right direction to be followed for enhanced photocatalytic water splitting reactions based on a rational design of facet-oriented α-SnWO4 samples.

UR - http://hdl.handle.net/10754/664549

UR - https://pubs.acs.org/doi/10.1021/acs.jpcc.0c06718

U2 - 10.1021/acs.jpcc.0c06718

DO - 10.1021/acs.jpcc.0c06718

M3 - Article

SN - 1932-7447

JO - The Journal of Physical Chemistry C

JF - The Journal of Physical Chemistry C

ER -

Remarkable Influence of α-SnWO4 Exposed Facets on Its Photocatalytic Performance for H2 and O2 Evolution Reactions

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