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Two-dimensional (2D) molybdenum disulfide (MoS2) has attracted significant attention because of its outstanding properties, suitable for application in several critical technologies like, solar cells, photocatalysis, lithium-ion batteries,…
At the few-atom-thick limit, transition metal dichalcogenides (TMDs) exhibit a host of attractive electronic optical, and structural properties. The possibility to pattern these properties has a great impact on applied and fundamental…
Transition metal dichalcogenides (TMDs) are a class of two-dimensional (2D) materials been widely studied for emerging electronic properties. In this work, we use computational simulations to examine the water adsorption on TMDs…
At low temperatures (10 K), hydrogen atoms can diffuse quickly on grain ice mantles and frequently encounter hydrogen molecules, which cover a notable fraction of grain surface. The desorption energy of H atoms on H2 substrates is much less…
The recent progress in the field of hydrogen storage in carbon and boron nitride nanostructures has been summarized. Carbon and boron nitride nanostructures are considered advantageous in this prospect due to their lightweight and high…
The development of safe, efficient, and reversible hydrogen storage materials is critical for advancing hydrogen-based energy technologies and achieving carbon-neutral goals. Ennea-Graphene, a new 2D carbon allotrope made of 4-, 5-, 6-, and…
We present helium atom micro-diffraction as an ideal technique for characterization of 2D materials due to its ultimate surface sensitivity combined with sub-micron spatial resolution. Thermal energy neutral helium scatters from the valence…
Interaction between hydrogen (H) and metals is central to many materials problems of scientific and technological importance. Chief among them is the development of H storage and H-resistant materials. H segregation or trapping at lattice…
Anion exchange at positively charged interfaces plays an important role in a variety of physical and chemical processes. However, the molecular scale details of these processes, especially with heavy and large anionic complexes, are not…
Two-dimensional transition metal dichalcogenides (TMDs) usually exist in two or more structural phases with different physical properties, and can be repeatedly switched between these phases via different stimuli, making them potentially…
The energetics of hydrogen absorption in C15 cubic and C14 hexagonal TiCr$_2$H$_x$ Laves phases is investigated for $0 < x \le 6$ with density functional theory (DFT) and machine learning interatomic potentials (MLIPs). The MLIPs are…
Two-dimensional transition metal dichalcogenides (TMDs) represent an ideal testbench for the search of materials by design, because their optoelectronic properties can be manipulated through surface engineering and molecular…
Polycrystalline boron-doped diamond (BDD) is widely used as a working electrode material in electrochemistry, and its properties, such as its stability, make it an appealing support material for nanostructures for electrocatalytic…
A single water molecule has nothing special. However, macroscopic water displays many anomalous properties at the interface, such as a high surface tension, hydrophobicity and hydrophillicity. Although the underlying mechanism is still…
This paper presents a DFT study for phosphine adsorption on a Si(001)-2$\times$1 surface covered by a chlorine monolayer, including adsorption on local defects, i.e. mono- and bivacancies in the adsorbate layer (Cl, Cl$_2$), and combined…
Hydrogen production as a clean, sustainable replacement for fossil fuels is gathering pace. Doubling the capacity of Paris-CDG airport has been halted, even with the upcoming Olympic Games, until hydrogen-powered planes can be used. It is…
Transition metal dichalcogenides (TMDs) exist in various crystal structures with semiconducting, semi-metallic, and metallic properties. The dynamic control of these phases is of immediate interest for next generation electronics such as…
Hydroxide ion transport in anion-exchange membranes fundamentally limits the efficiency of alkaline water electrolysis for green hydrogen production, yet the atomic-scale transport mechanisms remain poorly understood due to the…
We have employed the highly accurate complex absorbing potential based ionization potential equation-of-motion coupled cluster singles and doubles (CAP-IP-EOM-CCSD) method to study the various intermolecular decay processes in ionized…
Molecular dynamics simulations have been performed for CO2 capture and separation from CO2/N2/H2O gaseous mixtures in bilayer graphtriyne. The gas uptake capacity, permeability as well as selectivity of the layers were simulated based on an…