Effect of Al- And Ga-doping on the adsorption of H 2 SiCl 2 onto the outer surface of boron nitride nanotube : A DFT study
TLDR
In this article, density functional theory has been used to study the nature of the intermolecular interactions between the H2SiCl2 gas molecule with a single-walled pristine, Al-doped, and Gadoped boron nitride nanotubes to investigate their potential in gas-sensing applications.About:
This article is published in Comptes Rendus Chimie.The article was published on 2021-09-02 and is currently open access. It has received 21 citations till now. The article focuses on the topics: Dichlorosilane & Density functional theory.read more
Citations
More filters
Journal ArticleDOI
Adsorption properties of metal functionalized fullerene (C59Au, C59Hf, C59Ag, and C59Ir) nanoclusters for application as a biosensor for hydroxyurea (HXU): insight from theoretical computation
Chioma G. Apebende,Hitler Louis,A Owen,I Benjamin,Ismail O. Amodu,T. Gber,Fredrick C. Asogwa +6 more
TL;DR: In this paper , a theoretical study was conducted to evaluate the efficiency of fullerene C60 and its metal functionalized nano clusters as a sensor for hydroxyurea (HXU).
Journal ArticleDOI
2D boron nitride material as a sensor for H2SiCl2
TL;DR: In this paper , the use of boron nitride nanosheets (BNNS) and its aluminum and gallium doped derivatives as sensors for dichlorosilane (C 3 H 7 NO 3 ) gas molecule was studied by employing the B3LYP-D3 model with the 6-311G(d) basis set as well as the PBE0, ωB97XD, and M06-2X functionals.
Journal ArticleDOI
Trapping of CO, CO2, H2S, NH3, NO, NO2, and SO2 by Polyoxometalate compound
TL;DR: In this paper , the efficacy of polyoxometalate (POM) compound as an adsorbent for the following pollutant gases CO, CO 2 , H 2 S, NH 3 , NO, NO 2 , and SO 2 .
Journal ArticleDOI
Ab initio investigation for the adsorption of acrolein onto the surface of C60, C59Si, and C59Ge: NBO, QTAIM, and NCI analyses
TL;DR: The results of various analyses that reveal the nature of the intermolecular interactions between the two components introduced above were consistent and in favor of physical adsorption in all systems.
References
More filters
Journal ArticleDOI
Self-Consistent Equations Including Exchange and Correlation Effects
Walter Kohn,L. J. Sham +1 more
TL;DR: In this paper, the Hartree and Hartree-Fock equations are applied to a uniform electron gas, where the exchange and correlation portions of the chemical potential of the gas are used as additional effective potentials.
Journal ArticleDOI
Inhomogeneous Electron Gas
P. C. Hohenberg,Walter Kohn +1 more
TL;DR: In this article, the ground state of an interacting electron gas in an external potential was investigated and it was proved that there exists a universal functional of the density, called F[n(mathrm{r})], independent of the potential of the electron gas.
Journal ArticleDOI
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
TL;DR: The revised DFT-D method is proposed as a general tool for the computation of the dispersion energy in molecules and solids of any kind with DFT and related (low-cost) electronic structure methods for large systems.