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Overlooked Role of Electrostatic Interactions in HER Kinetics on MXenes: Beyond the Conventional Descriptor ΔG~0 to Identify the Real Active Site

By Xiang Huang and others
Understanding the atomic-level mechanism of the hydrogen evolution reaction (HER) on MXene materials is crucial for developing affordable HER catalysts, while their complex surface terminations present a substantial challenge. Herein, employing constant-potential grand canonical density functional theory (GC-DFT) calculations, we elucidate the reaction kinetics of HER on MXenes with various... Show more
July 9, 2024
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Overlooked Role of Electrostatic Interactions in HER Kinetics on MXenes: Beyond the Conventional Descriptor ΔG~0 to Identify the Real Active Site
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