Research Topic

Computational Catalysis for Renewable Energy Technology

About this Research Topic

Heterogeneous catalysis is essential in the development of renewable energy technology, which represents one of the most important scientific and technical challenges nowadays. The key to the solution is to design efficient and economically viable catalysts, such as active and selective catalysts and earth-abundant-element-made catalysts. The challenge is to tailor the composition and structure of materials for a certain reaction under specified conditions. Along with the advances in density functional theory, using the computational methods to design novel catalysts becomes increasingly popular, as the detail and accuracy of computations are comparable with experiments. The computational simulations could provide us the fundamental understanding underlying the catalytic reactions and serve as guidance for rapid screening of efficient catalysts, i.e., computer-based catalyst design.

The use of precious metals including Pt historically dominates the field of electrochemical catalysis. However, one major drawback of precious metals is their scarcity. Thus, finding alternative strategies for catalysis is a major driving force in this research field. Design of nanoscale materials with non-precious metals is a promising strategy, by engineering composition (alloying) and nanostructure (size, shape, and core-shell interface). Computational simulations are employed to study the chemical reactions and understand variations in electronic structure from one catalyst to another. Computational simulations are also used to screen catalysts with increased activity and/or improved selectivity. The local structures and phases of catalyst surfaces and nanoparticles change continuously and rapidly in the complex working condition of electrochemical catalysis, due to the interactions between the catalyst and reacting molecules in the complex interfacial environment, i.e., aging problems. Such changes impair the performance and lifetime of a catalyst in addition to the precise control of chemical reactions. It is desirable to develop advanced computational methods to capture the structure evolution of catalysts during cycles and relate it to the catalytic activity and selectively. Such efforts are helpful in the atomic-level design of robust electrocatalysts with a longer lifetime.

The Research Topic covers computational simulations of electrochemical catalysis for oxygen reduction reaction, hydrogen evolution reaction, CO2 reduction, and water splitting, etc. Areas to be covered in this Research Topic may include, but are not limited to:

• Advanced computational methods for electrochemical catalysis
• Data-driven discovery of novel electrocatalysts
• Computational modeling of catalytic reactions
• Multiscale simulations and predictions
• Atomic-level design of robust inexpensive electrocatalysts
• Catalyst structure evolution during cycles
• Simulation of interfacial environments and reaction kinetics


Keywords: Catalysis, Computational Catalysis, electrochemical, catalyst simulation, catalyst design, Renewable energy


Important Note: All contributions to this Research Topic must be within the scope of the section and journal to which they are submitted, as defined in their mission statements. Frontiers reserves the right to guide an out-of-scope manuscript to a more suitable section or journal at any stage of peer review.

Heterogeneous catalysis is essential in the development of renewable energy technology, which represents one of the most important scientific and technical challenges nowadays. The key to the solution is to design efficient and economically viable catalysts, such as active and selective catalysts and earth-abundant-element-made catalysts. The challenge is to tailor the composition and structure of materials for a certain reaction under specified conditions. Along with the advances in density functional theory, using the computational methods to design novel catalysts becomes increasingly popular, as the detail and accuracy of computations are comparable with experiments. The computational simulations could provide us the fundamental understanding underlying the catalytic reactions and serve as guidance for rapid screening of efficient catalysts, i.e., computer-based catalyst design.

The use of precious metals including Pt historically dominates the field of electrochemical catalysis. However, one major drawback of precious metals is their scarcity. Thus, finding alternative strategies for catalysis is a major driving force in this research field. Design of nanoscale materials with non-precious metals is a promising strategy, by engineering composition (alloying) and nanostructure (size, shape, and core-shell interface). Computational simulations are employed to study the chemical reactions and understand variations in electronic structure from one catalyst to another. Computational simulations are also used to screen catalysts with increased activity and/or improved selectivity. The local structures and phases of catalyst surfaces and nanoparticles change continuously and rapidly in the complex working condition of electrochemical catalysis, due to the interactions between the catalyst and reacting molecules in the complex interfacial environment, i.e., aging problems. Such changes impair the performance and lifetime of a catalyst in addition to the precise control of chemical reactions. It is desirable to develop advanced computational methods to capture the structure evolution of catalysts during cycles and relate it to the catalytic activity and selectively. Such efforts are helpful in the atomic-level design of robust electrocatalysts with a longer lifetime.

The Research Topic covers computational simulations of electrochemical catalysis for oxygen reduction reaction, hydrogen evolution reaction, CO2 reduction, and water splitting, etc. Areas to be covered in this Research Topic may include, but are not limited to:

• Advanced computational methods for electrochemical catalysis
• Data-driven discovery of novel electrocatalysts
• Computational modeling of catalytic reactions
• Multiscale simulations and predictions
• Atomic-level design of robust inexpensive electrocatalysts
• Catalyst structure evolution during cycles
• Simulation of interfacial environments and reaction kinetics


Keywords: Catalysis, Computational Catalysis, electrochemical, catalyst simulation, catalyst design, Renewable energy


Important Note: All contributions to this Research Topic must be within the scope of the section and journal to which they are submitted, as defined in their mission statements. Frontiers reserves the right to guide an out-of-scope manuscript to a more suitable section or journal at any stage of peer review.

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Submission Deadlines

17 May 2021 Manuscript

Participating Journals

Manuscripts can be submitted to this Research Topic via the following journals:

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Topic Editors

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Submission Deadlines

17 May 2021 Manuscript

Participating Journals

Manuscripts can be submitted to this Research Topic via the following journals:

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