相关论文: Water oxidation catalysis on reconstructed NaTaO$_…
The oxygen evolution reaction (OER) plays an important role in evaluating a photocatalyst and to understand its surface chemistry. In this work we present a comparative study of the OER on the oxide NaTaO$_3$ (113) surface and the…
Solar water splitting has attracted much attention as a clean and renewable route to produce hydrogen fuel. Since the oxygen evolution half-reaction (OER) requires high overpotentials, much research has focused on finding catalyst materials…
For generation of sustainable, clean and highly efficient energy, the electrocatalytic oxygen evolution reaction represents an attractive platform, thus inviting immense research activities in recent years. However, designing the catalyst…
While metastability enhanced water-oxidation activity was experimentally reported, the reason behind this effect is still unclear. We determine here, using density functional theory calculations, oxygen evolution reaction overpotentials for…
Perovskite oxynitride photocatalysts were reported by experiment to evolve small amounts of N$_2$ due to the self-oxidation of nitrogen ions by photo-generated holes. The N$_2$ evolution rate was observed to decrease with increasing…
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 understanding of oxygen reduction reaction (ORR) activity on perovskite oxide surfaces is essential for promising future fuel cell applications. We report a comparative study of ORR mechanisms on La$B$O$_3$ ($B$=Mn, Fe, Cr) surfaces by…
Electrochemical water splitting is an environmentally friendly technology to store renewable energy in the form of chemical fuels. Among the earth-abundant first-row transition metal-based catalysts, mixed Ni-Fe oxides have shown promising…
Electrocatalytic water splitting, which produces hydrogen and oxygen through water electrolysis, is a promising method for generating renewable, carbon-free alternative fuels. However, its widespread adoption is hindered by the high costs…
A series of First Principles calculations is undertaken to characterize and explain the enhancement of the catalytic activity of oxygen on top of very disordered nanomaterials of Pt. As the adsorption of OH fragment on top of the surfaces…
Copper-based catalysts play a crucial role in industrial oxidation reactions. Although many theoretical studies consider copper to be metallic, it is well established that copper readily oxides at ambient conditions, forming a passivating…
Although hydrogen generation by water electrolysis is the cheapest of all other available sources, water splitting still occurs with sluggish kinetics. It is a challenging barrier for H2 production on a large scale. Moreover, research is…
To help provide insight into the remarkable catalytic behavior of the oxygen/silver system for heterogeneous oxidation reactions, purely sub-surface oxygen, and structures involving both on-surface and sub-surface oxygen, as well as…
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…
Oxynitrides with the perovskite structure are promising candidates for photocatalysis under visible light due to their appropriate optical and electronic properties. Recently, layered perovskites have attracted attention for their improved…
The surface reconstruction of SrTiO$_3$(110) is studied with scanning tunneling microscopy and density functional theory (DFT) calculations. The reversible phase transition between (4$\times$1) and (5$\times$1) is controlled by adjusting…
The influence of surface oxygen vacancies on the oxygen evolution reaction on bismuth vanadate is studied using hybrid density functional theory. Our findings reveal the thermodynamic instability of the neutral unionized defect (${\rm…
Understanding and controlling the atomic structure of polar oxide surfaces is essential for unraveling surface reactivilty and designing advanced catalytic materials. Among these, the polar CeO2(100) surface is a prototypical and…
Surface diffusion on metal oxides is key in many areas of materials technology, yet it has been scarcely explored at the atomic scale. This work provides phenomenological insights from scanning tunneling microscopy on the link between…
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…