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Two-dimensional (2D) structures of boron atoms so called borophene, have recently attracted remarkable attention. In a latest exciting experimental study, a hydrogenated borophene structure was realized. Motivated by this success, we…
We study numerically the adsorption of a mixture of CO$_2$ and CH$_4$ on a graphite substrate covered by graphene nanoribbons (NRs). The NRs are flat and parallel to the graphite surface, at a variable distance ranging from 6 \r{A} to 14…
Greenhouse gas emissions originating from fossil fuel combustion contribute significantly to global warming, and therefore the design of novel materials that efficiently capture CO$_2$ can play a crucial role in solving this challenge.…
Simultaneously optimizing performances, processability and fabrication cost of organic electronic materials is the continual source of compromise hindering the development of disruptive applications. In this work, we identified a strategy…
Understanding and controlling polyelectrolyte adsorption onto carbon nanotubes is a fundamen- tal challenge in nanotechology. Polyelectrolytes have been shown to stabilise nanotube suspensions through adsorbing onto the nanotube surface,…
The storage of hydrogen (H$_2$) is of economic and ecological relevance, because it could potentially replace petroleum-based fuels. However, H$_2$ storage at mild condition remains one of the bottlenecks for its widespread usage. In order…
The possibility of direct air capture of CO$_2$ in Antarctica is discussed. Because the concentration of H$_2$O in the atmosphere during the Antarctic winter is extremely low, an installation for direct air capture could employ a…
The interaction between gaseous uranium dicarbide and graphite is significant for the safety control and design of Gen-IV nuclear energy system. In this article, the interaction mechanism has been studied using a simplified model of…
For large-scale deployment and use of polymer electrolyte fuel cells, high-performance electrocatalysts with low platinum consumption are desirable. One promising strategy to meet this demand is to explore alternative materials that retain…
First-principles simulations were performed to investigate reaction of carbon nanotubes with adsorbed metal atoms. Mechanical modification of their structures enhances chemical reactivity of carbon nanotubes. Adsorption of a tungsten,…
Using high-throughput screening coupled with state-of-the-art van der Waals density functional theory, we investigate the adsorption properties of four important molecules, H_2, CO_2, CH_4, and H_2O in MOF-74-M with M = Be, Mg, Al, Ca, Sc,…
We report the synthesis of a new functional molecule, a quater-tiophene based surfactant, which can both adsorb at the water / gas interface (surface active molecule) and aggregates through pi-pi stacking interactions. We assess then the…
Adsorption in nanoporous materials is one strategy that can be used to store hydrogen at conditions of temperature and pressure that are economically viable. Adsorption capacity of nanoporous materials depends on surface area which can be…
Forced desorption of a semiflexible polymer chain on a solid substrate is theoretically investigated. The pulling force versus displacement is studied for different adsorption energy and persistence length P. It is found that the…
The role played by electronic and phononic excitations in the femtosecond laser induced desorption and oxidation of CO coadsorbed with O on Ru(0001) is investigated using ab initio molecular dynamics with electronic friction. To this aim,…
The electrochemical hydrogenation of graphene induces a robust and reversible conductor-insulator transition, of strong interest in logic-and-memory applications. However, its mechanism remains unknown. Here we show that it proceeds as a…
Understanding interfacial phenomena in confined systems is important for optimizing CO2 capture technologies. Here, we present a comprehensive investigation of CO2 adsorption in hydrated amorphous silica nanopores through an integrated…
We investigate the adsorption of chlorine on the Cu(111) surface with full potential all-electron density functional calculations. Chlorine adsorption at the fcc hollow sites is slightly preferred over that at the hcp hollow. The adsorption…
We employ dispersion-corrected density-functional theory to study the adsorption of tetrapyrrole 2H-porphine (2H-P) at Cu(111) and Ag(111). Various contributions to adsorbate-substrate and adsorbate-adsorbate interactions are systematically…
Carbon capture is vital for decarbonizing heavy industries such as steel and chemicals. Metal-organic frameworks (MOFs), with their high surface area and structural tunability, are promising materials for CO2 capture. This study focuses on…