Untangling the role of single-atom substitution on the improvement of the hydrogen evolution reaction of YNS MXene in acidic media.

The production of hydrogen (H) fuel through electrocatalysis is emerging as a sustainable alternative to conventional and environmentally harmful energy sources. However, the discovery of cost-effective and efficient materials for this purpose remains a significant challenge. In this study, we explore the potential of the transition-metal-substituted YNS MXene as a promising candidate for hydrogen production through the hydrogen evolution reaction (HER).

Janus ScYCBr MXene as a Promising Thermoelectric Material.

Finding green energy resources that contribute to the battle against global warming and the pollution of our planet is an urgent challenge. Thermoelectric electricity production is a clean and efficient method of producing energy; consequently, scientists are currently researching and creating thermoelectric materials to increase the efficiency of thermoelectric electricity production and expand the potential of the thermoelectric effect for clean energy production. This work focuses on a comprehensive study of the thermoelectric properties of two-dimensional ScYCBr.

Theoretical study of electrocatalytic properties of low-dimensional freestanding PbTiO for hydrogen evolution reactions.

The discovery of novel materials for catalytic purposes that are highly stable is one of the main challenges nowadays for reducing our dependence on fossil fuels. Here, low-dimensional PbTiO is introduced as an electrocatalyst using first-principles calculations. Density-functional theory calculations indicate that 2D-PbTiO is dynamically and thermodynamically stable.

Low-dimensional HfS as SO adsorbent and gas sensor: effect of water and sulfur vacancies.

First-principles based on density functional theory (DFT) calculations were performed to investigate the interaction of two-dimensional (2D) HfS with SO, a harmful gas with implications for climate change. In particular, we describe the effect of water and sulfur vacancies on such interaction. The former promotes the physisorption of SO, whereas the latter promotes its chemisorption with structural changes on the absorbing surface.