Electroreduction of carbon monoxide (CO) possesses great potential for achieving the
renewable synthesis of hydrocarbon chemicals from CO2. We report here selective …

Integrating ceramic and metallic properties in MAX phases makes them highly desirable for
diverse technological applications. In this study, through first-principles density functional …

Heterojunction is widely acknowledged as a potent strategy as an effective means for
achieving quality electronic, optical adsorption, and photocatalytic water-splitting properties …

First principles density functional calculations within the Cambridge Serial Total Energy
Package (CASTEP) code applied to widely explore structural, mechanical, electronic and …

The research was conducted to discover a material that can efficiently and effectively store
hydrogen at appropriate conditions. Specifically, its focus was on examining the hydrogen …

The investigation into the impact of alloying element do** on material properties is one of
the major research problems of materials science and engineering. Alloying elements such …

Infrared and Raman spectroscopies are ubiquitous techniques employed in many
experimental laboratories, thanks to their fast and non-destructive nature able to capture …

Renewable production of ammonia via the electrocatalytic nitrogen reduction reaction
(NRR) is highly desirable. However, rational design of electrocatalysts with high promising …

Machine learning potentials (MLPs) for atomistic simulations have an enormous prospective
impact on materials modeling, offering orders of magnitude speedup over density functional …

Complex concentrated multi-element metallic systems, commonly referred to as high-
entropy alloys (HEAs), exhibit a combination of unique physical properties when compared …