Related papers: Selective Hydrogen Molecule Dissociation on Ca2N M…
We use DFT to study the effect of molecular adsorbates on the conductance of metallic carbon nanotubes. The five molecules considered (NO2, NH2, H, COOH, OH) lead to similar scattering of the electrons. The adsorption of a single molecule…
In this study, we demonstrate that defected h--BN (1B-3N and 1N-3B defects) can be used as a suitable membrane for hydrogen purification and helium separation using density functional theory (DFT) calculations and molecular dynamics…
We investigate the atomic hydrogen adsorption on Mg(0001) by using density-functional theory within the generalized gradient approximation and a supercell approach. The coverage dependence of the adsorption structures and energetics is…
The process of environmental oxidation is pivotal in determining the physical and chemical properties of two-dimensional (2D) materials. Its impact holds great significance for the practical application of these materials in nanoscale…
Efficient and selective CO2 electroreduction into value-added chemicals and fuels emerged as a significant approach for CO2 conversion, however, it relies on catalysts with controllable product selectivity and reaction paths. In this work,…
The adsorption and dissociation of H$_2$, O$_2$, and H$_2$O on Ni-Fe alloys with variable Fe:Ni ratio are studied by means of Density Functional Theory calculations. The alloy composition deeply influences the thermochemistry of the…
The key kinetic barrier to dolomite formation is related to the surface Mg2+-H2O complex, which hinders binding of surface Mg2+ ions to the CO3 2- ions in solution. It has been proposed that this reaction can be catalyzed by dissolved…
Compared to van der Waals moir\'e systems, molecular assembly has emerged as an exciting alternative platform for superlattice engineering via heterointegration. The electronic properties of the self-assembled square lattice monolayer…
The urgent need to mitigate rising atmospheric CO2 levels motivates the search for stable, efficient, and tunable adsorbent materials. In this study, we employ first-principles density functional theory to investigate the adsorption of CO2…
Successful synthesis of the nitrogenated holey two-dimensional structures C2N (Nat. Commun. 2015, 6, 6486) using simply wet-chemical reaction offer a cost-effective way to generate other 2D materials with novel optical and electronic…
Hydrogen is a promising element for applications in new energy sources like fuel cells. One key issue for such applications is storing hydrogen. And, to improve storage capacity, understanding the interaction mechanism between hydrogen and…
Two-dimensional materials composed of transition metal carbides and nitrides (MXenes) are poised to revolutionize energy conversion and storage. In this work, we used density functional theory (DFT) to investigate adsorption of Mg and Na…
Dispersion corrected density functional theory ($\omega$B97X-D DFT) method is used to study the molecular hydrogen adsorption in $Ni_nMg_m$ $(1\geq n\geq 3,1\geq m\geq9)$ clusters. All these clusters can effectively adsorb multiple $H_2$ in…
We use Ca doping during growth of one and two monolayer thick MgO films on Ag(100) to identify the adsorption sites of individual adatoms with scanning tunneling microscopy. For this we combine atomic resolution images of the bare MgO layer…
The development of reversible hydrogen storage materials has become crucial for enabling carbon-neutral energy systems. Based on this, the present work investigates the hydrogen storage on the sodium-decorated P-C$_3$N (Na@P-C$_3$N), a…
Two-dimensional (2D) transition metal dichalcogenides (TMDs) have attracted considerable attention due to their tunable structural, electronic, and spin-related properties, particularly in the presence of point defects and molecular…
This paper presents a detailed study of the hydrogen adsorption properties of small silicon-lithium binary nanoclusters. The stabilities of H2 adsorbed binary clusters are assured by maximum hardness and minimum electrophilicity principle.…
We investigated interaction between hydrogen molecules and bare as well as functionalized single-wall carbon nanotubes (SWNT) using first-principles plane wave method. We found that the binding energy of the H$_{2}$ physisorbed on the bare…
Single-atom catalysts are potentially ideal model systems to investigate structure-function relationships in catalysis, if the active sites can be uniquely determined. In this work, we study the interaction of C2H4 with a model…
Two-dimensional transition metal dichalcogenides (TMDCs) have been extensively investigated due to their tunable properties. In this work, density functional theory (DFT) is employed to investigate the adsorption behavior and sensing…