Advances in Theoretical Research on Energy Materials

The relentless pursuit of sustainable energy solutions is one of today's most critical challenges, as our global energy needs continue to grow while also demanding minimal environmental impact. An important dimension in addressing these challenges is the development of new materials that enhance energy conversion, storage, and efficiency. Theoretical research is pivotal in this quest, offering fundamental insights into material properties at the atomic and molecular levels. By utilizing cutting-edge computational models and theories, scientists can unveil the operational principles of potential energy materials, thereby driving forward innovations in the field.

This Research Topic aims to spotlight groundbreaking theoretical studies that explore the properties and applications of advanced materials in the energy sector. By harnessing various computational approaches, such as density functional theory, molecular dynamics, and quantum mechanics, researchers can derive critical insights into the mechanisms underpinning energy materials' functionality. Moreover, theoretical models are instrumental in predicting novel materials' behaviors and in guiding the engineering of materials with enhanced attributes tailored to specific energy applications like solar energy harnessing, improved battery technologies, and efficient catalytic systems.

To gather further insights in theoretical and computational studies of energy materials, we welcome articles addressing, but not limited to, the following themes:

• Battery Materials
• Photovoltaic Materials
• Thermoelectric Materials and Heat-to-Energy Conversion
• Electrocatalysts for Energy Conversion Reactions
• Hydrogen Storage Materials
• Data-Driven Design of Energy Materials
• Machine Learning for Accelerated Materials Discovery
• Multiscale Simulations for Energy Materials