scholarly journals Individual Gas Molecules Detection Using Zinc Oxide–Graphene Hybrid Nanosensor: A DFT Study

2018 ◽  
Vol 4 (3) ◽  
pp. 44 ◽  
Author(s):  
Ingrid Torres ◽  
Sadegh Mehdi Aghaei ◽  
Amin Rabiei Baboukani ◽  
Chunlei Wang ◽  
Shekhar Bhansali
Keyword(s):  
Zinc Oxide ◽  
Active Sites ◽  
Density Functional ◽  
Gas Adsorption ◽  
Pristine Graphene ◽  
Functional Theory ◽  
Gas Molecules ◽  
Low Sensitivity ◽  
Substantial Change ◽  
Large Charge

Surface modification is a reliable method to enhance the sensing properties of pristine graphene by increasing active sites on its surface. Herein, we investigate the interactions of the gas molecules such as NH3, NO, NO2, H2O, and H2S with a zinc oxide (ZnO)–graphene hybrid nanostructure. Using first-principles density functional theory (DFT), the effects of gas adsorption on the electronic and transport properties of the sensor are examined. The computations show that the sensitivity of the pristine graphene to the above gas molecules is considerably improved after hybridization with zinc oxide. The sensor shows low sensitivity to the NH3 and H2O because of the hydrogen-bonding interactions between the gas molecules and the sensor. Owing to observable alterations in the conductance, large charge transfer, and high adsorption energy; the sensor possesses extraordinary potential for NO and NO2 detection. Interestingly, the H2S gas is totally dissociated through the adsorption process, and a large number of electrons are transferred from the molecule to the sensor, resulting in a substantial change in the conductance of the sensor. As a result, the ZnO–graphene nanosensor might be an auspicious catalyst for H2S dissociation. Our findings open new doors for environment and energy research applications at the nanoscale.

Study on adsorption of CO and CO2 by graphene gas sensor

2021 ◽  
pp. 2150154
Author(s):  
Wenchao Tian ◽  
Jiahao Niu ◽  
Wenhua Li ◽  
Xiaohan Liu
Keyword(s):  
Gas Sensors ◽  
Active Sites ◽  
Density Functional ◽  
Gas Adsorption ◽  
Experimental Studies ◽  
Detection Accuracy ◽  
Functional Theory ◽  
Vacancy Defects ◽  
Adsorption Of Co ◽  
Detection Characteristics

The two-dimensional (2D) plane of graphene has many active sites for gas adsorption. It has broad application prospects in the field of MEMS gas sensors. At present, there are many experimental studies on graphene gas sensors, but it is difficult to accurately control various influencing factors in the experiments. Therefore, this paper applies the first principle based on density functional theory to study the adsorption and detection characteristics of graphene on CO and CO2. The first-principles analysis method was used to study the adsorption characteristics and sensitivity of graphene. The results show that the inductive graphene has a sensitivity of 1.55% and 0.77% for CO and CO2, respectively. The Stone–Wales defects and multi-vacancy defects have greatly improved the sensitivity of graphene to CO, which is 35.25% and 4.14%, respectively. Introduction of defects increases the sensitivity of detection of CO and CO2, but also improves the selective gas detection material of these two gases. Thus, the control and selectively introducing defects may improve the detection accuracy of the graphene CO and CO2.

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

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

A first-principles study of gas adsorption on germanene

2014 ◽  
Vol 16 (41) ◽  
pp. 22495-22498 ◽  
Author(s):  
Wenqi Xia ◽  
Wei Hu ◽  
Zhenyu Li ◽  
Jinlong Yang
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
Gas Adsorption ◽  
Functional Theory ◽  
First Principles Study ◽  
Gas Molecules

The adsorption of common gas molecules (N2, CO, CO2, H2O, NH3, NO, NO2, and O2) on germanene is studied with density functional theory.

A DFT Study of CO and NO Adsorptions on AlN-, AlP-, and ZnO-doped Graphene Nanosheets

2016 ◽  
Vol 230 (2) ◽  
Author(s):  
Niwat Promthong ◽  
Nadtanet Nunthaboot ◽  
Wanno Banchob
Keyword(s):  
Density Functional ◽  
Gas Adsorption ◽  
Graphene Nanosheets ◽  
Nitrogen Monoxide ◽  
Density Functional Theory Calculations ◽  
Pristine Graphene ◽  
Functional Theory ◽  
Co Doping ◽  
Doped Graphene ◽  
Co Doped

AbstractDensity functional theory calculations were performed to investigate the adsorption abilities of carbon monoxide (CO) and nitrogen monoxide (NO) gas molecules onto pristine graphene nanosheet (GNS), and AlN-, AlP-, and ZnO-doped GNSs. The co-doping of AlN, AlP, and ZnO onto GNS can improve the CO and NO adsorption abilities of GNS. The gas adsorption abilities on the pristine and co-doped GNSs were determined to be, in decreasing order: ZnO-GNS ∼ AlP-GNS > AlN-GNS > pristine GNSs and AlP-GNS > AlN-GNS > ZnO-GNS > pristine GNSs for the adsorptions of CO and NO, respectively. These newly developed co-doped GNSs could be candidates for CO and NO gas storages. The adsorption geometries, adsorption energies, density of states, and charge transfers were also reported.

Theoretical study of the CO, NO, and N2 adsorptions on Li-decorated graphene and boron-doped graphene

2018 ◽  
Vol 96 (1) ◽  
pp. 30-39 ◽  
Author(s):  
Yao-Dong Song ◽  
Liang Wang ◽  
Li-Ming Wu
Keyword(s):  
Strong Interaction ◽  
Adsorption Energy ◽  
Density Functional ◽  
Chemical Interaction ◽  
Energy Charge ◽  
Pristine Graphene ◽  
Functional Theory ◽  
Boron Doped ◽  
Doped Graphene ◽  
Gas Molecules

The adsorption properties of common gas molecules (CO, NO, and N2) on the surface of Li-decorated pristine graphene and Li-decorated boron doped graphene are investigated using density functional theory. The adsorption energy, charge transfer, and density of states of gas molecules on three surfaces have been calculated and discussed, respectively. The results show that Li-decorated pristine graphene has strong interaction with CO and N2. Compared with Li-decorated pristine graphene, Li-decorated boron doped graphene exhibit a comparable adsorption ability of CO and N2. Moreover, Li-decorated boron doped graphene have a more significant adsorption energy to NO than that of Li-decorated pristine graphene because of the chemical interaction of the NO gas molecule. The strong interaction between the NO molecule and substrate (Li-decorated boron doped graphene) induces dramatic changes to the electrical conductivity of Li-decorated boron doped graphene. The results indicate that Li-decorated boron doped graphene would be an excellent candidate for sensing NO gas.

Adsorption of the Gas Molecules (NH3, C2H6O, C3H6O, CO, H2S) on noble metal (Ag, Au, Pt, Pd, Ru)–Doped MoSe2 Monolayer: A First-Principles Study

2021 ◽  
Author(s):  
Lanjuan Zhou ◽  
Sujing Yu ◽  
Yan Yang ◽  
Qi Li ◽  
Tingting Li ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Noble Metal ◽  
First Principles ◽  
Density Functional ◽  
Noble Metals ◽  
Gas Sensing ◽  
Functional Theory ◽  
First Principles Study ◽  
Gas Molecules ◽  
Sensing Performance

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...

scholarly journals Study on the adsorption selection of CH$$_4$$ on CuO (110) versus (111) surfaces: a density functional theory study

2021 ◽  
Vol 3 (4) ◽  
Author(s):  
Long Lin ◽  
Linwei Yao ◽  
Shaofei Li ◽  
Zhengguang Shi ◽  
Kun Xie ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Adsorption Capacity ◽  
Active Sites ◽  
Density Functional ◽  
Oxygen Vacancies ◽  
Density Functional Theory Calculations ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Strong Adsorption ◽  
Selection Of

AbstractFinding the active sites of suitable metal oxides is a key prerequisite for detecting CH$$_4$$ 4 . The purpose of the paper is to investigate the adsorption of CH$$_4$$ 4 on intrinsic and oxygen-vacancies CuO (111) and (110) surfaces using density functional theory calculations. The results show that CH$$_4$$ 4 has a strong adsorption energy of −0.370 to 0.391 eV at all site on the CuO (110) surface. The adsorption capacity of CH$$_4$$ 4 on CuO (111) surface is weak, ranging from −0.156 to −0.325 eV. In the surface containing oxygen vacancies, the adsorption capacity of CuO surface to CH$$_4$$ 4 is significantly stronger than that of intrinsic CuO surface. The results indicate that CuO (110) has strong adsorption and charge transfer capacity for CH$$_4$$ 4 , which may provide experimental guidance.

scholarly journals Density Functional Theory and Molecular Docking Investigations of the Chemical and Antibacterial Activities for 1-(4-Hydroxyphenyl)-3-phenylprop-2-en-1-one

Molecules ◽  
2021 ◽  
Vol 26 (12) ◽  
pp. 3631
Author(s):  
Ahmed M. Deghady ◽  
Rageh K. Hussein ◽  
Abdulrahman G. Alhamzani ◽  
Abeer Mera
Keyword(s):  
Density Functional Theory ◽  
Antibacterial Activity ◽  
Molecular Docking ◽  
Carbonyl Group ◽  
Active Sites ◽  
Density Functional ◽  
Chemical Reactivity ◽  
Basis Set ◽  
Molecular Docking Study ◽  
Functional Theory

The present investigation informs a descriptive study of 1-(4-Hydroxyphenyl) -3-phenylprop-2-en-1-one compound, by using density functional theory at B3LYP method with 6-311G** basis set. The oxygen atoms and π-system revealed a high chemical reactivity for the title compound as electron donor spots and active sites for an electrophilic attack. Quantum chemical parameters such as hardness (η), softness (S), electronegativity (χ), and electrophilicity (ω) were yielded as descriptors for the molecule’s chemical behavior. The optimized molecular structure was obtained, and the experimental data were matched with geometrical analysis values describing the molecule’s stable structure. The computed FT-IR and Raman vibrational frequencies were in good agreement with those observed experimentally. In a molecular docking study, the inhibitory potential of the studied molecule was evaluated against the penicillin-binding proteins of Staphylococcus aureus bacteria. The carbonyl group in the molecule was shown to play a significant role in antibacterial activity, four bonds were formed by the carbonyl group with the key protein of the bacteria (three favorable hydrogen bonds plus one van der Waals bond) out of six interactions. The strong antibacterial activity was also indicated by the calculated high binding energy (−7.40 kcal/mol).

Germanene: a new electronic gas sensing material

RSC Advances ◽  
2016 ◽  
Vol 6 (104) ◽  
pp. 102264-102271 ◽  
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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