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Potential-dependent polaron formation activates TiO2 for the hydrogen evolution reaction
Tongwei Wu1, Xiaoxi Guo2, Guangjie Zhang3
1Institute of Fundamental and Frontier Sciences, University of Electronic Science and Technology of China, Chengdu, China. twwu77@uestc.edu.cn.
Nature Communications
|January 28, 2026
Summary
This study introduces a new method for reversibly forming polarons in situ on semiconductor catalysts using electrode potential. This approach enhances electrocatalytic activity for hydrogen evolution on TiO2, offering new strategies for catalyst design.
Area of Science:
- Materials Science
- Electrochemistry
- Surface Science
Background:
- Polarons significantly influence semiconductor (photo)electrocatalytic performance.
- Conventional polaron introduction is irreversible and occurs during synthesis.
Purpose of the Study:
- To develop an in situ, reversible method for polaron formation using external electrode potential.
- To investigate the impact of potential-dependent polarons on the hydrogen evolution reaction (HER) on TiO2.
Main Methods:
- Combined grand canonical ensemble density functional theory (DFT) calculations.
- (In situ spectro) electrochemical experiments.
Main Results:
- Demonstrated potential-dependent polaron formation (Ti4+ to Ti3+ surface polarons) in TiO2 at reducing potentials.
- Observed significant changes in TiO2 electronic structure.
- Identified potential-dependent polarons as highly active sites for HER, altering adsorption energy relationships and reaction kinetics.
Conclusions:
- In situ polaron generation can be strategically used to enhance semiconductor (photo)electrode performance.
- Provided atomistic insights into potential-dependent polaron formation in electrocatalysis.
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