相关论文: Contribution of the oxygen reduction reaction to t…
Segregation and dissolution behavior of Mg alloyed with Ca and Al are studied by performing density functional theory calculations considering an extensive set of surface structures and compositions. Combining ab initio surface science…
Al$_{x}$Cr$_{1-x}$ composite cathodes with Al contents of x = 0.75, 0.5 and 0.25 were exposed to cathodic arc plasmas in Ar, N$_2$ and O$_2$ atmospheres and their erosion behaviour was studied. Cross-sectional analysis of the elemental…
The hydration of magnesium oxide (MgO) to magnesium hydroxide (Mg(OH)$_2$) is a fundamental solid-surface chemical reaction with significant implications for materials science. Yet its molecular-level mechanism from water adsorption to…
Magnesium and its alloys are being considered for biodegradable biomaterials. However, high and uncontrollable corrosion rates have limited the use of magnesium and its alloys in biological environments. In this research, high purified…
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…
The wear resistance of magnesium and its alloys is very poor due to their inherent low hardness and poor tribological properties. Improving the wear resistance of magnesium and its alloys plays a significant role in expanding their…
Improving reactivity on an insulating surface is crucial due to their important applications in surface catalytic reactions. In this work, we carried out first-principles calculations to investigate the adsorption of O2 on a single-layer…
Electrochemical water electrolysis, which produces clean energy carriers to mitigate carbon emissions, lacks suitable, low-cost electrodes for efficient oxygen evolution reaction (OER) in alkaline water splitting. To address this challenge,…
Electrochemical corrosion significantly reduces the durability of electrodes in water electrolyzers, adversely affecting hydrogen (H$_2$) production and cell efficiency. Current theoretical models inadequately assess corrosion behaviors in…
Aqueous metal corrosion is a major economic concern in modern society. A phenomenon that has puzzled generations of scientists in this field is the so-called anomalous hydrogen evolution: the violent dissolution of magnesium under…
The individual contributions of pH and chloride concentration to the corrosion kinetics of bioabsorbable magnesium (Mg) alloys remain unresolved despite their significant roles as driving factors in Mg corrosion. This study demonstrates and…
Realistic oxide materials are often semiconductors, in particular at elevated temperatures, and their surfaces contain undercoordiated atoms at structural defects such as steps and corners. Using hybrid density-functional theory and ab…
Layered black arsenic (b-As) has recently emerged as a new anisotropic two-dimensional (2D) semiconducting material with applications in electronic devices. Understanding factors affecting the ambient stability of this material remains…
Recent experiments revealed an anomalous dependence of carbon monoxide oxidation at Ru(0001) on oxygen pressure and a particularly high reaction rate. Below we report density functional theory calculations of the energetics and reaction…
Al-Mg-Si alloys are utilized in large scale electrical conduction applications thanks to their low density, high strength, and low electrical resistivity. The alloying elements, Mg and Si, are introduced to improve the mechanical strength;…
The present work reviews the charge compensation in Ni based layered oxides (LiNi1-xMexO2 with x <= 0.2, Me = Co, Mn, space group R-3m) relating performance parameters to changes in the electronic and crystallographic structure of the…
Co-intercalation is a potential approach to influence the voltage and mobility with which cations insert in electrodes for energy storage devices. Combining a robust thermodynamic model with first-principles calculations, we present a…
Improving the stability of electrocatalysts for the oxygen evolution reaction (OER) through materials design has received less attention than improving their catalytic activity. We explored the effect of Mn addition to a cobalt oxide for…
Enhancing properties and performances of aluminium alloys by a control of their solidification is pivotal in automotive and aerospace industries. The fundamental role of the structure-diffusion relationship is investigated for Al-Mg-Si…
Reactive magnesium oxide (MgO)-based cement (RMC) can play a key role in carbon capture processes. However, knowledge on the driving forces that control the degree of carbonation and hydration and rate of reactions in this system remains…