Lin, C., Feng, X., Legut, D., Liu, X., Seh, Z. W., Zhang, R., & Zhang, Q. (2022). Discovery of Efficient Visible‐light Driven Oxygen Evolution Photocatalysts: Discovery of Efficient Visible-light Driven Oxygen Evolution Photocatalysts: Automated High-Throughput Computational Screening of MA2Z4. Advanced Functional Materials, 32(45), 2207415. Portico. https://doi.org/10.1002/adfm.202207415
Abstract:
Photocatalytic oxygen evolution reaction (OER) by 2D semiconductors is a promising strategy for efficient energy conversion. The newly discovered 2D semiconductors MA2Z4 (M = transition metal, e.g., Mo, W; A = C, Si, and Ge; Z = N, P, and As) have shown characteristics of promising photocatalytic OER catalysts. Herein, an automated high-throughput workflow is proposed to efficiently screen MA2Z4 photocatalytic OER catalysts, and further reveal the theoretical mechanism. The four criteria of semi-conductivity, bandgap width/band edge position, structural stability, and free energy change, are proposed to screen MA2Z4 catalysts thermodynamically. The exciton properties and carrier mobility of these MA2Z4 are further studied to explore the high-efficiency photocatalytic OER MA2Z4 with low exciton binding energy and high effective mass ratio. It is found that the bandgap width of MA2Z4 mainly depends on the strength of MZ bonding and the redistribution of electrons, while the catalytic effect is closely related to the adsorption capacity of O atom. In particular, β-ZrSi2N4 and β-HfSi2N4 are screened as efficient photocatalytic OER catalysts. This work develops a fully automated method and contributes to a complete framework for screening high-efficiency photocatalytic OER catalysts.
License type:
Publisher Copyright
Funding Info:
This research / project is supported by the National Research Foundation - NRF Fellowship
Grant Reference no. : NRF-NRFF2017-04
Overseas Funding:-
1) Beijing Natural Science Foundation (2192029)
2) National Key Research and Development Program of China (2017YFB0702100)
3) National Natural Science Foundation of China (11404017)
4) Technology Foundation for Selected Overseas Chinese Scholars
5) Ministry of Human Resources and Social Security of China
Description:
This is the peer reviewed version of the following article: Lin, C., Feng, X., Legut, D., Liu, X., Seh, Z. W., Zhang, R., & Zhang, Q. (2022). Discovery of Efficient Visible‐light Driven Oxygen Evolution Photocatalysts: Discovery of Efficient Visible-light Driven Oxygen Evolution Photocatalysts: Automated High-Throughput Computational Screening of MA2Z4. Advanced Functional Materials, 32(45), 2207415. Portico. https://doi.org/10.1002/adfm.202207415, which has been published in final form at doi.org/10.1002/adfm.202207415. This article may be used for non-commercial purposes in accordance with Wiley Terms and Conditions for Use of Self-Archived Versions. This article may not be enhanced, enriched or otherwise transformed into a derivative work, without express permission from Wiley or by statutory rights under applicable legislation. Copyright notices must not be removed, obscured or modified. The article must be linked to Wiley’s version of record on Wiley Online Library and any embedding, framing or otherwise making available the article or pages thereof by third parties from platforms, services and websites other than Wiley Online Library must be prohibited