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Oxygen evolution reaction (OER) with intractable high overpotential is the rate-limiting step for rechargeable metal-air battery, water electrolysis systems, and solar fuels devices. There exists a spin state transition from spin singlet…
The oxygen evolution reaction (OER) is considered a key reaction for electrochemical energy conversion but slow kinetics hamper application in electrolyzers, metal-air batteries and other applications that rely on sustainable protons from…
Oxygen reduction catalysts frequently suffer from degradation under harsh operating conditions, and the limited understanding of the underlying mechanisms hampers the development of effective mitigation strategies. In this study, we…
Quantum proton tunneling (QPT) in the two representative multi-electron/-proton transfer electrode processes, i.e. hydrogen evolution reaction (HER) and oxygen reduction reaction (ORR), was investigated by using polycrystalline platinum…
The pathway of the oxygen evolution reaction at the Pt(111)/water interface is disclosed through constant Fermi level molecular dynamics. Upon the application of a positive bias potential H 2 O ads and OH ads adsorbates are found to arrange…
Hydrogen has emerged as a promising energy source, holding the key to achieve low-carbon and sustainable mobility. However, its applications are still limited by modest conversion efficiency in the electrocatalytic oxygen reduction reaction…
The four-electron oxygen reduction reaction on Pt catalyst in alkaline solution undergoes proton transfer via tunneling mechanism. The hydrogen/deuterium kinetic isotopic rate constant ratio (kH/kD ) = 32 in a low overpotential region,…
Electrocatalysts for the oxygen evolution reaction (OER) are an important component for the transition from fossil to sustainable energy. Commercialization of cost-effective earth-abundant electrocatalysts is in large parts hindered by…
Precious-metal-free spinel oxide electrocatalysts are promising candidates for catalyzing the oxygen reduction reaction (ORR) in alkaline fuel cells. In this theory-driven study, we use joint density-functional theory in tandem with…
We report here results of our density functional theory based computational studies of the electronic structure of the Pd-Co alloy electrocatalysts and energetics of the oxygen reduction reaction (ORR) on their surfaces. The calculations…
Electrochemical energy and substance conversion devices involve complex electrode processes, characterized by multiple charge transfer steps, competing pathways, and various intermediates. Such complexity makes it challenging to enhance…
The electric double layer (EDL) governs electrocatalysis, energy conversion, and storage, yet its atomic structure, capacitance, and reactivity remain elusive. Here we introduce a machine learning interatomic potential framework that…
Proton-coupled electron transfer (PCET) is the underlying mechanism governing important reactions ranging from water splitting in photosynthesis to oxygen reduction in hydrogen fuel cells. The interplay of proton and electronic charge…
Proton-coupled electron transfer (PCET) is foundational to catalysis, bioenergetics, and energy conversion, yet capturing and disentangling the coupled motions of electrons, protons, and solvent has remained a major experimental challenge.…
The correlation between ex situ electronic conductivity, oxygen vacancy content, flat-band potential (Efb), and the oxygen evolution reaction (OER) activity for a wide range of perovskite compositions are investigated experimentally and…
Here we report an observation of cation-dependent nonadiabaticity in a proton-coupled electron transfer electrode process (PCET) during hydrogen evolution at electrified interfaces of Au(111) single-crystal electrode and electrolytes by…
The kinetics of the oxygen reduction reaction (ORR) on the practical air cathode in a Lithium air cell, which is conventionally composed of porous carbon with or without catalysts supported on it, was investigated. The mechanism and…
An important physical process unique to neutral-ion systems is the charge-transfer (CT) reaction. Here, we present measurements of and models for CT processes between co-trapped ultracold Ca atoms and Yb ions under well-controlled…
Transition metal oxides are state-of-the-art materials for catalysing the oxygen evolution reaction (OER), whose slow kinetics currently limit the efficiency of water electrolysis. However, microscale physicochemical heterogeneity between…
Experimentally determined thermodynamic parameters are rarely reported for electrocatalytic reactions including the oxygen evolution reaction (OER). Yet, they contain unique and valuable mechanistic insight and present a missing link to…