Park, Jung Hyun; Lee, Chi Ho; Yu, Siying; Kharel, Priti; Choi, Roady; Zhang, Cheng; Huang, Pinshane Y; Kwon, Joseph Sang-Il; Yang, Hong

DOI:

Abstract

Performance of electrocatalyst in an aqueous electrolyte is greatly influenced by the structure of electrolyte_x005f_x0002_electrocatalyst interface. Regulating mass transfer is important in controlling surface reactions to alter the overall reaction kinetics. Thus, modification of interfacial structures is an effective approach to improving the electrocatalytic performance. In this paper, we report the use of functionalized as the modifier of electrocatalytic properties by facilitating the proton transfer of hydrogen evolution reaction (HER) in an acidic medium. Results from the electrochemical solid-liquid interface (ESLI)-based density functional theory (DFT) calculations suggest that functionalized increase the local hydrogen concentration at the -electrocatalyst interface. Our simulation data indicates the enhancement in HER ac_x005f_x0002_tivity is achieved partially through the protonation site of the secondary of the on electrode surface, suggesting a new mode of controlling interfacial proton transfer for improving the HER kinetics.

Keywords

Covalent organic framework ; Hydrogen evolution reaction ; Electrocatalysis ; HER ; Solid-liquid interface model

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