Related papers: Theoretical and experimental analysis of H2 bindin…
Exceptionally high energy density by mass, natural abundance, widespread applications, and environmental friendliness make hydrogen (H2) a front-runner among clean energy options. However, the transition toward clean and renewable energy…
Titanium borates show promissing hydrogen storage characteristics. Structural relaxation around individual hydrogen atoms and the binding energies are studied by means of the density functional theory methods for a number of hydrogenated…
First-principles and semi-empirical tight binding calculations were performed to understand the adsorption of oxygen on the surface of two dimensional (2D) and zigzag stanene nano-ribbons. The intrinsic spin-orbit interaction is considered…
Oxygen molecule adsorptions on a Pu (100) surface have been studied in detail, using the generalized gradient approximation to density functional theory. Dissociative adsorption with a layer by layer alternate spin arrangement of the…
First-principles calculations within density functional theory (DFT) have been carried out to investigate the adsorption of various gas molecules including CO, CO2, NH3, NO and NO2 on MoS2 monolayer in order to fully exploit the gas sensing…
We consider how the infrared intensity of an O-H stretch in a hydrogen bonded complex varies as the strength of the H-bond varies from weak to strong. We obtain trends for the fundamental and overtone transitions as a function of…
We performed a systematic density functional study of the adsorption of copper, silver, and gold adatoms on graphene, especially accounting for van der Waals interactions by the vdW-DF and the PBE+D2 methods. In particular, we analyze the…
Hydrogen uptake in brownmillerite perovskites A2B2O5 offers an (electro)chemically accessible route to tune functional properties, but mechanistic understanding and design rules for hydrogen-responsive oxides remain limited. Here we employ…
We investigated the behavior of H$_2$, main constituent of the gas phase in dense clouds, after collision with amorphous solid water (ASW) surfaces, one of the most abundant chemical species of interstellar ices. We developed a general…
Magnesium hydride has great potential as a solid hydrogen (H) storage material because of its high H storage capacity of 7.6 wt%. However, its slow hydrogenation and dehydrogenation kinetics and the high temperature of 300 $^\circ$C…
The interaction of CO with the Fe3O4(001)-(rt2xrt2)R45{\deg} surface was studied using temperature programmed desorption (TPD), scanning tunneling microscopy (STM) and x-ray photoelectron spectroscopy (XPS), the latter both under ultrahigh…
This study employs classical Density Functional Theory (cDFT) to investigate the adsorption isotherms and structural information of H2 and CH4 fluids inside MOF-5. The results indicate that the adsorption of both fluids is highly dependent…
The formation of an ideal van der Waals (vdW) contacts at metal/transition-metal dichalcogenide (TMDC) interfaces is a critical step for the development of high-performance and energy-efficient electronic and optoelectronic applications…
Exploring the role of van der Waals (vdW) forces on the adsorption of molecules on extended metal surfaces has become possible in recent years thanks to exciting developments in density functional theory (DFT). Among these newly developed…
Due to the presence of strong static correlation effects and noncovalent interactions, accurate prediction of the electronic and hydrogen storage properties of Li-adsorbed acenes with n linearly fused benzene rings (n = 3 - 8) has been very…
In this work, the transport of tunnel field-effect transistor (TFET) based on vertically stacked hereto-structures from 2D transition metal dichalcogenide (TMD) materials is investigated by atomistic quantum transport simulations. WTe2-MoS2…
Metal organic framework (MOF) materials in general, and MOF-74 in particular, have promising properties for many technologically important processes. However, their instability under humid conditions severely restricts practical use. We…
Lightweight 2D materials due to its large surface area are being studied for its hydrogen storage applications. The characteristics of hydrogen adsorption on the electric field-induced h-BN bilayer were investigated. The overall storage…
Efficient and high capacity storage materials are indispensable for a hydrogen-based economy. In silico tools can accelerate the process of discovery of new adsorbent materials with optimal hydrogen adsorption enthalpies. Density functional…
We report combined experimental and first principles investigations of hydrogen absorption in epitaxial vanadium films on MgO(001) with nominal thicknesses of 10 nm and 50 nm. In - situ optical transmission and four - probe resistance…