Spin Polarization Enhances the Catalytic Activity of Monolayer MoSe2 for Oxygen Reduction Reaction

TL;DR

This paper shows how spin polarization in MoSe2 can improve oxygen reduction reaction efficiency in fuel cells.

Contribution

The study introduces spin polarization via H atom adsorption to enhance MoSe2's catalytic activity for oxygen reduction.

Findings

Spin polarization in MoSe2 improves catalytic performance for oxygen reduction reactions.

Even-numbered H atom adsorption prevents spin polarization in MoSe2.

Valley splitting in MoSe2 correlates with better catalytic effects.

Abstract

The key factors in achieving high energy efficiency for proton exchange membrane fuel cells are reducing overpotential and increasing the oxygen reduction rate. Based on first-principles calculations, we induce H atom adsorption on 4 × 4 × 1 monolayer MoSe2 to induce spin polarization, thereby improving the catalytic performance. In the calculation of supercells, the band unfolding method is used to address the band folding effect in doped systems. Furthermore, it is evident from analyzing the unique energy band configuration of MoSe2 that a higher valley splitting value has better catalytic effects on the oxygen reduction reaction. We believe that the symmetries of the distinct adsorption site result in different overpotentials. In addition, when an even number of hydrogen atoms is adsorbed, the monolayer MoSe2 has no spin polarization. The spin can affect the electron transfer process and alter the hybrid energy with the reaction products, thereby regulating its catalytic performance.

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