While ab initio theory in the density functional theory approximation initially focused on the mechanistic description via the OH, O, and OOH adsorbates, in recent years the lattice oxygen evolution reaction (LOER) mechanism attracted increasing attention, given that the LOER is seen as the main ...
Supplementary Fig.26), since the lattice oxygen mechanism (LOM) path always results in a rapid decline of performance in acid medium. The surface of catalysts was first labeled with18O by operating at 1.6 V
In additional to18O isotope-labeling experiments, DFT calculations were also carried out to identify the OER mechanism on NiFe and MoNiFe (oxy)hydroxide. Both adsorbate evolution mechanism (AEM) pathway (Supplementary Fig.21a) and LOM pathway (Fig.4a) of OER were considered. In the AEM pathway...
The most common one, which is generally used as a foundation for the computational screening of prospective oxygen evolving catalysts conforms to a Volmer–Heyrovsky type of mechanism and can be described as a sequence of four consecutive concerted one electron/proton transfer reactions as outlined ...
A layer-by-layer failure mechanism was found for the cubic lattice with stretch-dominated structures and 45° shearing bands for the diamond lattice with bending-dominated structures. So far, although some efforts have been made on the experimental investigations of manufacturability and mechanical ...
On this basis, in situ EPR was employed to resolve the methane activation units and the stepwise reaction mechanism. As shown in Fig. 4d, both the studied catalysts carry two minor signals of g = 2.002 and g = 1.958 under the Ar and dark conditions, which are usually assigned ...
The lattice hydrogen transfer mechanism was proposed, and the reversible equilibrium reaction between lattice hydrogen and active hydrogen (H*) was confirmed to not only improve the electrocatalytic activity of NIRR but also demonstrate high catalytic stability. The more important matter was that the...
mechanism In light of these(ndings)we discuss potential OER mechanisms that are fundamentally different from the conventional scheme,which involve redox reactions of lattice oxygen and non-concerted proton–electron transfer steps to explain the lattice oxygen oxidation and the pH-dependent OER activity...
by pre-adsorbed bridging hydroxyl at Ni-Co site. The constructed Ni4+species drives holes into oxygen ligands to tune on intramolecular LOC via Mars-van Krevelen-like mechanism, thereby evoking LOM pathway. A unique Fe–Ni dual-site with oxygen vacancies (OVs) is formed after desorbing the ...
Understanding the sensing mechanism of metal oxide semiconductors is imperative to the development of high-performance sensors. The traditional sensing mechanism only recognizes the effect of surface chemisorbed oxygen from the air but ignores surface la