Special Issue

Topic: Theory-Assisted Developing Electrocatalysis

A Special Issue of Journal of Materials Informatics

ISSN 2770-372X (Online)

Submission deadline: 29 Feb 2024

Guest Editor(s)

Prof. Fengyu Li

School of Physical Science and Technology, Inner Mongolia University, Hohhot, Inner Mongolia, China.

Prof. Jingxiang Zhao

College of Chemistry and Chemical Engineering, Harbin Normal University, Harbin, Heilongjiang, China.

Special Issue Introduction

Electrocatalysis is playing an impressively important role in many chemical reactions, such as CO₂ reduction reaction (CO₂RR), N₂ reduction reaction (NRR), oxygen reduction/evolution reaction (ORR/OER) and hydrogen evolution reaction (HER), which provide an efficient strategy for energy conversion or storage. Compared to the traditional trail-and-error approach in experiments, computations offer a cheap, fast and precise predictions for electrocatalytic performance of electrocatalysts. We look forward to collecting research publications aimed at highlighting the latest findings and understanding in electrocatalysis from first principles, machine learning and data-driven modeling. Specific areas to be covered include, but are not limited to:
● Development of high throughput computational methods for screening specific electrocatalysts
● First-principles-enabled understanding of mechanism of electrocatalysis
● Machine-learning-guided design and development of electrocatalysts
● Data-driven modeling of electrocatalysts