Designing active Ta3N5 photocatalyst for H2 and O2 evolution reactions by specific exposed facets engineering: a first-principles study

Moussab Harb; Luigi Cavallo; Jean-Marie Basset

doi:10.1039/d0cp01394c

Designing active Ta3N5 photocatalyst for H2 and O2 evolution reactions by specific exposed facets engineering: a first-principles study

Moussab Harb, Luigi Cavallo, Jean-Marie Basset

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

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Abstract

The effects of native defects and exposed facets on the thermodynamic stability and photocatalytic characteristics of Ta3N5 for water splitting is studied by applying accurate quantum computations on the basis...

Original language	English (US)
Pages (from-to)	10295-10304
Number of pages	10
Journal	Physical Chemistry Chemical Physics
Volume	22
Issue number	18
DOIs	https://doi.org/10.1039/d0cp01394c
State	Published - Apr 16 2020

Bibliographical note

KAUST Repository Item: Exported on 2020-10-01
Acknowledgements: This research project was achieved in the King Abdullah University of Science and Technology (KAUST). We warmly thank the KAUST Supercomputing Laboratory (KSL) for the computational time granted to this work.

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10.1039/d0cp01394c

https://repository.kaust.edu.sa/bitstream/10754/662600/1/D_designing%20active.pdf

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title = "Designing active Ta3N5 photocatalyst for H2 and O2 evolution reactions by specific exposed facets engineering: a first-principles study",

abstract = "The effects of native defects and exposed facets on the thermodynamic stability and photocatalytic characteristics of Ta3N5 for water splitting is studied by applying accurate quantum computations on the basis...",

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

note = "KAUST Repository Item: Exported on 2020-10-01 Acknowledgements: This research project was achieved in the King Abdullah University of Science and Technology (KAUST). We warmly thank the KAUST Supercomputing Laboratory (KSL) for the computational time granted to this work.",

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AU - Cavallo, Luigi

AU - Basset, Jean-Marie

N1 - KAUST Repository Item: Exported on 2020-10-01 Acknowledgements: This research project was achieved in the King Abdullah University of Science and Technology (KAUST). We warmly thank the KAUST Supercomputing Laboratory (KSL) for the computational time granted to this work.

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Designing active Ta3N5 photocatalyst for H2 and O2 evolution reactions by specific exposed facets engineering: a first-principles study

Abstract

Bibliographical note

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