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

Various chemical treatment techniques are involved in removing refractory organic
compounds from water and wastewater using the oxidation reaction of hydroxyl radicals (• …

The unprecedented ability of computations to probe atomic-level details of catalytic systems
holds immense promise for the fundamentals-based bottom-up design of novel …

The discovery and development of catalysts and catalytic processes are essential
components to maintaining an ecological balance in the future. Recent revolutions made in …

Implicit solvation is an effective, highly coarse-grained approach in atomic-scale simulations
to account for a surrounding liquid electrolyte on the level of a continuous polarizable …

Carbon-based transition metal (TM) single-atom catalysts (SACs) have shown great
potential toward electrochemical water splitting and H2 production. Given that two …

Ammonia protonic ceramic fuel cells (PCFCs) have the potential to be a highly efficient
power source with high energy density. However, the inadequate catalytic activity of the …