ICAMS / Interdisciplinary Centre for Advanced Materials Simulation


Exploring WC-based electrocatalysts for robust hydrogen evolution reaction via energy-saving method

Date: 23.10.2022
Place: WE-Heraeus Seminar Physikzentrum Bad Honnef, Germany

Lei Zhang
Markus Stricker

Exploring high-performance and inexpensive electrocatalysts for hydrogen evolution reaction to substitute Pt-based compounds is important to sustain hydrogen production. Herein, WC-based self-supported catalysts doped with different concentration of nickel nitrate solution (Ni(NO3)2) were synthesized on carbon fiber paper (CFP) by one-step molten salt method (abbreviated as x Ni-WC@CFP). The optimal 4M Ni-WC@CFP showed comparable catalytic ability in 0.5M H2SO4 with a low overpotential of 73 mV at 10 mA cm-2 and Tafel slope of 66.4 mV dec-1. The density functional theory simulations verified that the adsorption energy of hydrogen decreased with the rising amount of Ni doped in, while the W-H binding energy would change in an opposite direction as over doped Ni. This work provides an insight for the preparation of high-efficiency self-supported W-based electrocatalysts and expound the influence trend of Ni doping concentration on the performance of electrocatalysts. With the help of new generation of information technology, the design process of energy materials can become faster and more energy-saving. In the next step, we will develop a model based on text mining of existing published research results by means of natural language processing and find the corresponding characteristics of WC-based electrocatalysts with high electrocatalytic activity in order to derive design rules, e.g., by measures of similarity and ultimately direct catalyst discovery. This model is envisioned to guide the choice of elements as well as the preparation process of electrocatalysts and provide effective support for further research in this field for both, experimentalists and simulation efforts, alike.

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