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Electronic Properties and Photocatalytic Hydrogen Evolution Rates for Alternating Conjugated Copolymers: Predictions and Insights by Data-Driven Models

preprint
revised on 20.11.2020, 04:34 and posted on 20.11.2020, 07:38 by Yuzhi Xu, Cheng-Wei Ju, Bo Li, Qiu-Shi Ma, Lianjie Zhang, Junwu Chen
Alternating conjugated copolymers have been regarded as promising candidates for photocatalytic hydrogen evolution due to the adjustability of their molecular structures and electronic properties. In this work, machine learning (ML) models with molecular fingerprint of segment descriptors (SD) have been successfully constructed to promote the accurate and universal prediction of electronic properties such as electron affinity, ionization potential and optical bandgap. Moreover, without any experimental values, a high-performance prediction classifier model toward photocatalytic hydrogen production of alternating copolymers has been developed with high accuracy (real-test accuracy = 0.91). Consequently, our results demonstrate accurate regression and classification models to disclose valuable influencing factors concerning hydrogen evolution rate (HER) of alternating copolymers.

History

Email Address of Submitting Author

lianjiezhang@scut.edu.cn

Institution

a) Institute of Polymer Optoelectronic Materials & Devices

Country

Guangzhou, China

ORCID For Submitting Author

0000-0003-3555-4372

Declaration of Conflict of Interest

The authors declare no conflict of interest.

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