Related papers: Gas adsorption on MoS2 monolayer from first-princi…
Gas sensors built using two-dimensional (2D) MoS2 have conventionally relied on a change in field-effect-transistor (FET) channel resistance or a change in Schottky contact/pn homojunction barrier. This report demonstrates, for the first…
Using ab initio molecular dynamics (AIMD) simulations, based on density functional theory that also accounts for van der Waals interactions, we study the oxidation of gas phase CO on MoSe$_2$ with a Se vacancy and oxygen coverage of…
Physisorption of hydrogen molecules in metal-organic frameworks (MOFs) provides a promising way for hydrogen storage, in which the van der Waals (vdW) interaction plays an important role but cannot described by the density functional theory…
We apply periodic domain-based local pair natural orbital second-order M{\o}ller--Plesset perturbation theory (DLPNO-MP2) to probe the adsorption energy of CO on MgO(001), the consensus toy model system for surface adsorption. A number of…
Hydrogen adsorption by the metal organic framework (MOF) structure Zn2(BDC)2(TED) is investigated using a combination of experimental and theoretical methods. By use of the nonempirical van der Waals density-functional (vdW-DF) approach, it…
Knowledge of the atomic geometry of a surface is a prerequisite for any detailed understanding of the surface's electronic structure and chemical properties. Previous studies have convincingly demonstrated that density functional theory…
Interfacial adhesion between graphene and a SiO2 substrate is studied by density functional theory (DFT) with dispersion corrections. The results demonstrate the van der Waals (vdW) interaction as the predominate mechanism for the…
The concentration of nanosheet suspensions is an important technological parameter which is commonly measured by optical spectroscopy using the absorption coefficient to transform absorbance into concentration. However for all 2D materials,…
In this work, using theoretical calculations within the framework of the density functional theory, taking into account the dispersive VDW interaction, the processes of adsorption and interaction of a water molecule with a TiO2 surface in…
The advantage of MoS2, compared with graphene, is the direct growth on various oxide substrates by chemical vapor deposition (CVD) without utilizing catalytic metal substrates, which facilitates practical applications for electronics. The…
Molecular hydrogen adsorption in a nanoporous metal organic framework structure (MOF-74) was studied via van der Waals density-functional calculations. The primary and secondary binding sites for H$_2$ were confirmed. The low-lying…
Using density functional theory combined with nonequilibrium Green's function method, the transport properties of borophene-based nano gas sensors with gold electrodes are calculated, and comprehensive understandings regarding the effects…
We fabricate monolayer MoS2 field effect transistors and study their electric characteristics from 10^-6 Torr to atmospheric air pressure. We show that the threshold voltage of the transistor increases with the growing pressure. Hence, we…
This study investigates into the adsorption sensing capabilities of single-walled (5,5) boron nitride nanotubes (BNNTs) towards environmental pollutant gas molecules, including CH2, SO2, NH3, H2Se, CO2 and CS2. Employing a linear…
In this paper, we report first principles calculations based on density functional theory to reveal the effects of selected adatoms (Li, Na, K, Be, Mg, Ca, B, C, N, O, Al, Si, P, Ga, Ge, As, Se and S) adsorption on GaX ( where X=S, Se)…
The success of density functional theory for the description of the adsorption of atoms on surfaces is well established, and based on recent calculations using gradient corrections, it has been shown that it also describes well the…
Two-dimensional (2D) materials are a new type of materials under intense study because of their interesting physical properties and wide range of potential applications from nanoelectronics to sensing and photonics. Monolayers of…
This research investigates the adsorption characteristics of carbon nanobelts (CNB) and Mobius carbon nanobelts (MCNB) interacting with various greenhouse gases, including NH3, CO2, CO, H2S, CH4, CH3OH, NO2, NO, and COCl2. The study employs…
We describe a photogating effect in mono- and few-layer MoS2, which allows the control of the charge carrier density by almost two orders of magnitude without electrical contacts. Our Raman studies are consistent with physisorbed…
We investigate the ground-state properties of monolayer MoS$_2$ incorporating the Coulomb interaction together with a short-range intervalley interaction between charged particles between two valleys within the Hartree-Fock approximation.…