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Topic: Theory-Assisted Developing Electrocatalysis

Prof. Fengyu Li Prof. Jingxiang Zhao
School of Physical Science and College of Chemistry and Chemical
Technology, Inner Mongolia University, Engineering, Harbin Normal University,
Hohhot, Inner Mongolia, China. Harbin, Heilongjiang, China.

E-mail: fengyuli@imu.edu.cn E-mail: zhaojingxiang@hrbnu.edu.cn

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