Simulation-Aided Materials Design for Electrocatalysis

Dear Colleagues,

Inorganic electrocatalysis has the capability to electrochemically convert water, carbon dioxide, or nitrogen into high-value fuels and chemicals, thereby assuming a pivotal role in the future of energy conversion technologies. The traditional trial-and-error method in electrocatalyst development is time-consuming because it lacks direct insights into the atomic-scale properties of electrocatalysts and the fundamental mechanisms governing reactions. To accelerate the advancement of affordable and environmentally friendly electrocatalysts, it is crucial to embrace numerical simulations for directly accessing information about electrochemical reactions. Therefore, this Inorganics Special Issue will focus on the topic of “Simulation-Aided Materials Design for Electrocatalysis". 

This Special Issue aims to present research findings obtained through theoretical simulations, covering a wide range of topics, including (but not limited to) the following:

1. Theoretical Simulations: Utilizing computational methods such as density functional theory (DFT), molecular dynamics (MD), or quantum mechanics/molecular mechanics (QM/MM) to investigate diverse electrocatalysis processes.
2. Electrocatalyst Design: The rational design and optimization of electrocatalysts for energy conversion and storage applications, including fuel cells, batteries, and electrolyzers, with insights derived from theoretical simulations and collaborative experimental–theoretical research.
3. Reaction Mechanisms: Investigations into reaction mechanisms at the atomic and molecular levels, elucidating the underlying processes of electrocatalytic reactions.
4. Materials Discovery: Explorations of new materials and nanostructures with enhanced electrocatalytic properties, including the development of novel catalysts for sustainable energy solutions.

We look forward to receiving your contributions.

Dr. Junxian Liu
Guest Editor

Manuscript Submission Information

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• electrocatalyst design
• computational electrochemistry
• sustainable energy
• theoretical simulations
• reaction mechanisms
• catalyst optimization