Electrocatalysts and photocatalysts are key to a sustainable future, generating clean fuels,
reducing the impact of global warming, and providing solutions to environmental pollution …

Converting CO2 into carbon‐based fuels is promising for relieving the greenhouse gas
effect and the energy crisis. However, the selectivity and efficiency of current electrocatalysts …

Catalyst discovery and optimization is key to solving many societal and energy challenges
including solar fuel synthesis, long-term energy storage, and renewable fertilizer production …

Materials databases generated by high-throughput computational screening, typically using
density functional theory (DFT), have become valuable resources for discovering new …

Carbon monoxide (CO) is notorious for its strong adsorption to poison platinum group metal
catalysts in the chemical industry. Here, we conceptually distinguish and quantify the effects …

Application of machine learning (ML) to the prediction of reaction activation barriers is a new
and exciting field for these algorithms. The works covered here are specifically those in …

The alarming scenario of global warming continues to drive mitigation actions to reduce the
global temperature rise and keep this earth a dwelling place. In this regard, all the countries …

Traditional trial‐and‐error experiments and theoretical simulations have difficulty optimizing
catalytic processes and developing new, better‐performing catalysts. Machine learning (ML) …

Exploring lead‐free candidates and improving efficiency and stability remain the obstacle of
hybrid organic‐inorganic perovskite‐based devices commercialization. Traditional trial‐and …

Utilizing electricity and heat from renewable energy to convert small molecules into value‐
added chemicals through electro/thermal catalytic processes has enormous socioeconomic …