Theoretical Insights into Catalyst Design for Environmental Sustainability

With a rising global population, increasing energy demands and impending climate change, great concerns have been raised over the development of sustainable fuels and chemicals with controlling or even eliminating carbon dioxide emissions. One prospective goal is to convert molecules in the atmosphere (e.g., water, carbon dioxide, and nitrogen) into higher-value products (e.g., hydrogen, hydrocarbons, oxygenates, and ammonia) by coupling to renewable energy. Great enthusiasms have been devoted into the development of highly-active materials acted as the catalysts to boost its activity in combination with good selectivity toward the target product.

In order to escape the traditional trail-and-error methods, the theoretical stimulation provides the detailed pathways and reveals the underlying reaction mechanism, identifies the key parameters, as well as screens or even predicts the new highly-active materials for experimental synthesis, that would drive significant advancements in materials design and property prediction.

Therefore, we invite researchers and experts in the field to contribute their latest findings and insights to this Research Topic of Frontiers in Chemistry, driving forward the frontier of theoretical research and highlighting its contributions in catalysis advances.

Keywords: quantum stimulations, molecular stimulations, two-dimensional materials, nanoporous materials, water splitting, ammonia synthesis, CO2 capture and conversion

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.