Adsorption of gas molecules on armchair AlN nanoribbons with a dangling bond defect by using density functional theory

In this paper, the effects of five noble metals (Au, Pt, Pd, Ag, Ru) doped MoSe2 on improving gas sensing performance were predicted through density functional theory (DFT) based on...

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Germanene: a new electronic gas sensing material

RSC Advances ◽

10.1039/c6ra11890a ◽

2016 ◽

Vol 6 (104) ◽

pp. 102264-102271 ◽

Cited By ~ 32

Author(s):

Sanjeev K. Gupta ◽

Deobrat Singh ◽

Kaptansinh Rajput ◽

Yogesh Sonvane

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Electronic Properties ◽

Structural Stability ◽

Density Functional ◽

Gas Sensing ◽

Functional Theory ◽

Adsorption Characteristics ◽

Sensing Material ◽

Gas Molecules

The structural stability and electronic properties of the adsorption characteristics of several toxic gas molecules (NH3, SO2 and NO2) on a germanene monolayer were investigated using density functional theory (DFT) based on an ab initio method.

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COMPLEX DONORS IN NITROGEN-DOPED DIAMOND

International Journal of Nanoscience ◽

10.1142/s0219581x04002255 ◽

2004 ◽

Vol 03 (04n05) ◽

pp. 455-461

Author(s):

YING DAI ◽

ANYI LI ◽

YING ZHANG ◽

SHENGHAO HAN

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Shallow Donor ◽

Dangling Bond ◽

Single Vacancy ◽

Functional Theory ◽

Nitrogen Doped ◽

Ultrananocrystalline Diamond ◽

Cluster Methods ◽

Donor Character

Several Nitrogen (N)-hydrogen(H), N-dangling bond (DB) and N-single vacancy (V) complexes as the possible donor centers in diamond have been investigated using both supercell and cluster methods within the frame of density functional theory. We have found that the H—N—N—H complex exhibits shallower donor character than that of the N—H—N center discussed by Miyazaki et al.1 and it is one of the possible effective shallow donor centers in crystalline diamond. We conclude that the N—V related complex demonstrates a character of shallow donors and it should be one of the possible donor centers for the ultrananocrystalline diamond (UNCD) films, which are responsible for the n-type high conductivity of these films.

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A Theoretical Study of H2S Toxic Gas Adsorption on Pristine and Doped Monolayer (AlN)21 Using Density Functional Theory

Journal of Kufa Physics ◽

10.31257/2018/jkp/2020/120210 ◽

2020 ◽

Vol 12 (02) ◽

pp. 99-111

Author(s):

Jamal A. Shlaka ◽

◽

Abbas H. Abo Nasria

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Theoretical Study ◽

Gas Adsorption ◽

Aluminium Nitride ◽

Functional Theory ◽

Adsorption Sites ◽

Gas Molecules ◽

Toxic Gas ◽

Center Ring

Been studying the interactions between graphene - like aluminium nitride P(AlN)21 nano ribbons doped and defect (AlN)21Sheet, Molecules and small toxic gas molecules ( H2S), were built for two different adsorption sites on graphene like aluminium nitride P(AlN)21. this was done by employing B3LYP density functional theory (DFT) with 6-31G*(d,p) using Gaussian 09 program, Gaussian viw5.0 package of programs and Nanotube Modeller program 2018. the adsorptions of H2S on P(AlN)21, (C) atoms-doped P(AL-N)20 sheet, D-P(AL-N)20 and D-(C)atoms-doped P(AL-N)19 (on atom) with (Ead) (-0.468eV),(-0.473 eV), (-0.457 eV), (-0.4478 eV) and (-0.454 eV), respectively, (Ead) of H2S on the center ring of the P(AL-N)21, (C) atoms-doped P(AL-N)20 sheet, D-P(AL-N)20 and D-(C,B)atoms-doped P(AL-N)19 sheet are (-0.280 eV),(-0.465 eV), (-0.405 eV), (-0.468 eV) and -0.282 eV), respectively, are weak physisorption . However, the adsorptions of H2S, on the ((AlN)20 -B and D- (AlN)19 -B), (on atom N and center ring the sheet) are a strong chemisorption because of the (Ead) larger than -0.5 eV, due to the strong interaction, the ((AlN)20-B and D-(AlN)19-B), could catalyst or activate, through the results that we obtained, which are the improvement of the sheet P(AlN)21 by doping and per forming a defect in, it that can be used to design sensors. DOI: http://dx.doi.org/10.31257/2018/JKP/2020/120210

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Density Functional Theory Study on the Adsorption Mechanism of Sulphide Gas Molecules on α-Fe2O3(001) Surface

Inorganics ◽

10.3390/inorganics9110080 ◽

2021 ◽

Vol 9 (11) ◽

pp. 80

Author(s):

Li Zhou ◽

Huadong Zhu ◽

Wen Zeng

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Molecular Form ◽

Population Analysis ◽

Chemical Properties ◽

Vacancy Defect ◽

Mulliken Charge ◽

Functional Theory ◽

Differential Density ◽

Gas Molecules

Sulphide gas is an impurity that affects the quality of natural gas, which needs reasonable storage and transportation. In this work, we investigated the adsorption structure and electronic behavior of hydrogen sulfide (H2S), carbonyl sulfur (COS), and methyl mercaptan (CH3SH) on sulphide gas molecules on pure and vacant α-Fe2O3(001) surfaces by density functional theory with geometrical relaxations. The results show that H2S and CH3SH are mainly adsorbed in the form of molecules on the pure Fe2O3(001) surface. On the vacant α-Fe2O3(001) surface, they can be adsorbed on Fe atoms in molecular form and by dissociation. The absolute value of the adsorption energy of H2S and CH3SH on the vacancy defect α-Fe2O3 surface is larger, and the density of states show that the electron orbital hybridization is more significant, and the adsorption is stronger. The charge differential density and Mulliken charge population analysis show that the charge is rearranged and chemical bonds are formed. The affinity of H2S to the vacancy α-Fe2O3(001) surface is slightly higher than that of CH3SH, while COS molecules basically do not adsorb on the α-Fe2O3(001) surface, which may be related to the stable chemical properties of the molecules themselves.

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Lanthanum- Oligopyrrole Complexes (neutral, III) for biogas capture applications by DFT

10.22541/au.162857876.63506320/v1 ◽

2021 ◽

Author(s):

Marisol Ibarra-Rodríguez ◽

Mario Sanchez

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Natural Bond Orbital ◽

Strong Interactions ◽

Computational Studies ◽

Functional Theory ◽

Gas Molecules ◽

H2 Molecule ◽

Lanthanum Atom ◽

Orbital Analysis

The structures and interactions of systems formed by the MPBCP (meta-Phenylene-Bridged Cyclic Oligopyrrole) functionalized with lanthanum atom were studied for investigating the abilities of MPBCP, [La-MPBCP]+3 and La-MPBCP to absorb biogas (CO2, N2, H2 and CH4) using density functional theory. The Eads calculated values for biogas molecules on [La-MPBCP]+3 and La-MPBCP showed that these gas molecules have favorable interactions with the lanthanum atom coordinated on the MPBCP. CO2 molecule shows strong interactions, with Eads values of -28.63 and -15.95 kcal/mol. In the case of H2 molecule, the Eads is lower with values of -7.51 and -5.28. It is easy to observe the CO2 molecule on the [La-MPBCP]+3 system has four times higher energy value than adsorption energy for the H2 molecule. The natural bond orbital analysis reveals that gas molecules are electron donator in the systems and the acceptor orbitals belong to lanthanum atom. Computational studies suggest that CO2, N2, CH4 and H2 molecules on [La-MPBCP]+3 and La-MPBCP present physisorption. Our findings divulge promising potential of the [La-MPBCP]+3 as an adsorber/separator CO2/H2.

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Adsorption of gas molecules on a manganese phthalocyanine molecular device and its possibility as a gas sensor

Physical Chemistry Chemical Physics ◽

10.1039/c7cp06760g ◽

2018 ◽

Vol 20 (3) ◽

pp. 2048-2056 ◽

Cited By ~ 21

Author(s):

Dongqing Zou ◽

Wenkai Zhao ◽

Bin Cui ◽

Dongmei Li ◽

Desheng Liu

Keyword(s):

Density Functional Theory ◽

Spin Density ◽

Density Functional ◽

Gas Detection ◽

Function Technique ◽

Molecular Device ◽

Functional Theory ◽

Gas Molecules ◽

Different Gases ◽

Non Equilibrium Green’S Function

A theoretical investigation of the gas detection performance of manganese(ii) phthalocyanine (MnPc) molecular junctions for six different gases (NO, CO, O2, CO2, NO2, and NH3) is executed through a non-equilibrium Green's function technique in combination with spin density functional theory.

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On the spectral features of dangling bonds in CH4/H2O amorphous ice mixtures

Physical Chemistry Chemical Physics ◽

10.1039/d1cp00291k ◽

2021 ◽

Vol 23 (15) ◽

pp. 9532-9538

Author(s):

Belén Maté ◽

Miguel Á. Satorre ◽

Rafael Escribano

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Spectral Features ◽

Dangling Bond ◽

Dangling Bonds ◽

Functional Theory ◽

Frequency Shifts ◽

Amorphous Ice

Dangling bond bands of pure H2O and CH4/H2O ice mixtures are studied at density functional theory levels. Agreement with experiments on frequency shifts and intensity enhancements of infrared dangling bond bands was found.

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Computational modelling of adsorption and diffusion properties of CO2 and CH4 in ZIF-8 for gas separation applications: a density functional theory approach

Reaction Chemistry & Engineering ◽

10.1039/d0re00416b ◽

2021 ◽

Author(s):

Hari P. Paudel ◽

Wei Shi ◽

David Hopkinson ◽

Janice A. Steckel ◽

Yuhua Duan

Keyword(s):

Density Functional Theory ◽

Gas Separation ◽

Density Functional ◽

Computational Modelling ◽

Theory Approach ◽

Zeolitic Imidazolate Framework ◽

Functional Theory ◽

Gas Molecules ◽

And Diffusion ◽

Diffusion Properties

Understanding of zeolitic imidazolate framework-8 (ZIF-8) interaction with different gas molecules is crucial when ZIF-8 is used in gas separation.

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Effect of metal decoration on sulfur-based gas molecules adsorption on phosphorene

10.21203/rs.3.rs-109436/v2 ◽

2021 ◽

Author(s):

Yonghu Wang ◽

Shuangying Lei ◽

Ran Gao ◽

Xiaolong Sun ◽

Jie Chen

Keyword(s):

Density Functional Theory ◽

Binding Energy ◽

First Principles ◽

Density Functional ◽

Metal Clusters ◽

First Principles Calculation ◽

Functional Theory ◽

Gas Molecule ◽

Metal Decoration ◽

Gas Molecules

Abstract Using the first-principles calculation based on density functional theory (DFT), we systematically studied the adsorption of sulfur-based gas molecules (H2S, SO2, SO3) on various metal-decorated phosphorenes. To avoid the formation of metal clusters on the surface of phosphorene, eleven metals (Li, Na, K, Rb, Cs, Ca, Sr, Ba, Ni, La, Tl) with bulk cohesive energy less than the binding energy on the phosphorene are considered. Except for H2S on Tl-decorated phosphorene, all metal decorations can improve the adsorption strength of phosphorene to sulfur-based gas molecules, and Eads(H2S) < Eads(SO2) < Eads(SO3) for the same metal decoration case. In addition, some metal-decorated phosphorene systems exhibit interesting magnetic and electrical changes after sulfur-based gas molecule adsorptions, indicating that these metal-decorated phosphorene systems are promising to be used for the detection and removal of sulfur-based gas molecules.

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