Replacing fossil fuels with energy sources and carriers that are sustainable, environmentally
benign, and affordable is amongst the most pressing challenges for future socio-economic …

Proton-coupled electron transfer (PCET) plays an essential role in a wide range of
electrocatalytic processes. A vast array of theoretical and computational methods have been …

Hydrogen oxygen fuel cells and water electrolysis serves as two important systems for
realizing the recycling of hydrogen energy, which involves two crucial electrochemical …

Structures and processes at water/metal interfaces play an important technological role in
electrochemical energy conversion and storage, photoconversion, sensors, and corrosion …

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 …

Electrochemical and photoelectrochemical CO2 reduction technologies offer the promise of
zero-carbon-emission renewable fuels needed for heavy-duty transportation. However, the …

The systematic improvement of Fe–N–C materials for fuel cell applications has proven
challenging, due in part to an incomplete atomistic understanding of the oxygen reduction …

The interfaces of neat water and aqueous solutions play a prominent role in many
technological processes and in the environment. Examples of aqueous interfaces are …

The nitrogen-vacancy (NV) center in diamond is a solid-state defect qubit with favorable
coherence time up to room temperature, which could be harnessed in several quantum …

Electrochemical conversion of CO (2) into hydrocarbons and oxygenates is envisioned as a
promising path toward closing the carbon cycle in modern technology. To date, however, the …