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.

Density functional theory prediction for diffusion of lithium on boron-doped graphene surface

2011 ◽  
Vol 257 (17) ◽  
pp. 7443-7446 ◽  
Author(s):  
Shuanghong Gao ◽  
Zhaoyu Ren ◽  
Lijuan Wan ◽  
Jiming Zheng ◽  
Ping Guo ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
Graphene Surface ◽  
Boron Doped ◽  
Doped Graphene

scholarly journals First Principles Study of Gas Molecules Adsorption on Monolayered β-SnSe

Coatings ◽  
2019 ◽  
Vol 9 (6) ◽  
pp. 390 ◽  
Author(s):  
Tianhan Liu ◽  
Hongbo Qin ◽  
Daoguo Yang ◽  
Guoqi Zhang
Keyword(s):  
Gas Sensors ◽  
Adsorption Energy ◽  
First Principles ◽  
Density Functional ◽  
Adsorption Properties ◽  
First Principles Calculation ◽  
Functional Theory ◽  
Β Phase ◽  
Physical Sensor ◽  
Gas Molecules

For the purpose of exploring the application of two-dimensional (2D) material in the field of gas sensors, the adsorption properties of gas molecules, CO, CO2, CH2O, O2, NO2, and SO2 on the surface of monolayered tin selenium in β phase (β-SnSe) has been researched by first principles calculation based on density functional theory (DFT). The results indicate that β-SnSe sheet presents weak physisorption for CO and CO2 molecules with small adsorption energy and charge transfers, which show that a β-SnSe sheet is not suitable for sensing CO and CO2. The adsorption behavior of CH2O molecules adsorbed on a β-SnSe monolayer is stronger than that of CO and CO2, revealing that the β-SnSe layer can be applied to detect CH2O as physical sensor. Additionally, O2, NO2, and SO2 are chemically adsorbed on a β-SnSe monolayer with moderate adsorption energy and considerable charge transfers. All related calculations reveal that β-SnSe has a potential application in detecting and catalyzing O2, NO2, and SO2 molecules.

B(OH)2-functionalized graphene nanoflake as a promising nanocarrier for letrozole delivery: A DFT study

2021 ◽  
Author(s):  
Malakehsadat Seyedmousavi ◽  
Morteza Rouhani ◽  
Zohreh Mirjafary
Keyword(s):  
Adsorption Energy ◽  
Density Functional ◽  
Anticancer Agent ◽  
Density Functional Theory Calculations ◽  
Pristine Graphene ◽  
Physical Interaction ◽  
Functionalized Graphene ◽  
Functional Theory ◽  
Graphene Nanoflakes ◽  
Graphene Nanoflake

Abstract We studied the capability of pristine, Al-doped and B(OH)2-functionalized graphene nanoflakes for delivery of Letrozole (LT) anticancer agent using density functional theory calculations. It was shown that LT/pristine graphene complex includes very weak physical interaction with Ead = -2.447 kcal.mol-1 which is so weak to be applied in drug delivery purposes. So, graphene nanoflake was doped by Al atom and the calculations demonstrated the LT adsorption energy was increased significantly (Ead = -33.571 kcal.mol-1). However, the LT release study showed that the adsorption energy did not change efficiently upon protonation in acidic environment (Ead = -31.857 kcal.mol-1). Finally, the LT adsorption was investigated on B(OH)2-functionalized graphene. The calculations represented that the adsorption energy was -9.607 kcal.mol-1 which can be attributed to the possible hydrogen bonding between LT molecule and B(OH)2 functional group. The adsorption energy was changed to -1.015 kcal.mol-1 during protonation process. It can be concluded that the protonation of LT/B(OH)2-functionalized graphene complex in carcinogenic cells area, separates the LT from the nanocarrier. Thus, B(OH)2-functionalized graphene nanoflakes can be considered as a promising nanocarrier candidate for LT delivery.

Molecular Oxygen Adsorbed on Gallium Doped Graphene: A First-Principles Study

2017 ◽  
Vol 890 ◽  
pp. 117-120
Author(s):  
Seba Sara Varghese ◽  
Sundaram Swaminathan ◽  
Krishna Kumar Singh ◽  
Vikas Mittal
Keyword(s):  
Electronic Properties ◽  
Molecular Oxygen ◽  
Adsorption Energy ◽  
First Principles ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Strong Interactions ◽  
Functional Theory ◽  
Before And After ◽  
Doped Graphene

The adsorption of molecular oxygen on gallium doped graphene sheet is investigated using first-principles density functional theory calculations. The adsorption energy of O2 on gallium doped graphene is calculated after determining the energetically favourable adsorption configuration. The change in the electronic properties of gallium doped graphene after O2 adsorption is also determined to understand the nature their interactions. The results show that gallium doped graphene has large adsorption energy and small binding distance, which correspond to chemical adsorption. The calculated band structure and density of states plots of gallium doped graphene before and after adsorption show dramatic changes in the electronic properties due to the strong interactions of gallium doped graphene with adsorbed O2 molecule. These results indicate that gallium doped graphene is highly reactive to molecular oxygen and hence not a suitable choice for harmful gas detection in the presence of O2.

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.

FIRST PRINCIPLES STUDY OF CYTOSINE ADSORPTION ON GRAPHENE

2009 ◽  
Vol 08 (01n02) ◽  
pp. 5-8 ◽  
Author(s):  
YONG-HUI ZHANG ◽  
KAI-GE ZHOU ◽  
KE-FENG XIE ◽  
CAI-HONG LIU ◽  
HAO-LI ZHANG ◽  
...  
Keyword(s):  
First Principles ◽  
Density Functional ◽  
Local Density ◽  
Binding Energies ◽  
Pristine Graphene ◽  
Functional Theory ◽  
Metal Atoms ◽  
Order Of Magnitude ◽  
Doped Graphene ◽  
Co Doped

The adsorption of cytosine on graphene surface is studied using density functional theory with local density approximation. The cytosine is physisorbed onto graphene through π–π interaction, with a binding energy around -0.39 eV. Due to the weak interaction, the electronic properties of graphene show little change upon adsorption. The cytosine/graphene interaction can be strongly enhanced by introducing metal atoms. The binding energies increase to -0.60 and -2.31 eV in the presence of Li and Co atoms, respectively. The transport behavior of an electric sensor based on Co -doped graphene shows a sensitivity one order of magnitude higher than that of a similar device using pristine graphene. This work reveals that the sensitivity of graphene-based bio-sensors could be drastically improved by introducing appropriate metal atoms.

scholarly journals A First-Principles Study on Hydrogen Sensing Properties of Pristine and Mo-Doped Graphene

2018 ◽  
Vol 2018 ◽  
pp. 1-5 ◽  
Author(s):  
Shulin Yang ◽  
Zhigao Lan ◽  
Huoxi Xu ◽  
Gui Lei ◽  
Wei Xie ◽  
...  
Keyword(s):  
First Principles ◽  
Density Functional ◽  
Pristine Graphene ◽  
Functional Theory ◽  
Hydrogen Sensing ◽  
Sensing Material ◽  
Structural And Electronic Properties ◽  
Calculation Results ◽  
Doped Graphene ◽  
Higher Sensitivity

The adsorption of H2 on the pristine and Mo-doped graphene was investigated by density functional theory (DFT) calculations. The structural and electronic properties of H2-graphene systems were studied to understand the interaction between H2 molecule and graphene-based material. Our calculation results showed the pristine graphene was not an ideal sensing material to detect H2 molecule as it ran far away from the pristine graphene surface. Different with pristine graphene, the Mo-doped graphene presented much higher affinities to the H2 molecule. It was found that the placed H2 molecules could stably be chemisorbed on the Mo-doped graphene with high binding energy. The electronic property of Mo-doped graphene was significantly affected by the strong interaction and orbital hybridization between H2 and Mo-doped graphene sheet. The H2 molecule would capture more charges from the doped graphene than the pristine system, indicating the higher sensitivity for the graphene doped with Mo.

scholarly journals First-Principles Study of Gas Molecule Adsorption on C-doped Zigzag Phosphorene Nanoribbons

Coatings ◽  
2019 ◽  
Vol 9 (11) ◽  
pp. 763 ◽  
Author(s):  
Shuai Yang ◽  
Zhiyong Wang ◽  
Xueqiong Dai ◽  
Jianrong Xiao ◽  
Mengqiu Long ◽  
...  
Keyword(s):  
Adsorption Energy ◽  
First Principles ◽  
Density Functional ◽  
Gas Sensing ◽  
Volume Ratio ◽  
First Principles Calculations ◽  
High Chemical ◽  
Functional Theory ◽  
Gas Molecule ◽  
Gas Molecules

Phosphorene, due to its large surface-to-volume ratio and high chemical activity, shows potential application for gas sensing. In order to explore its sensing performance, we have performed the first-principles calculations based on density functional theory (DFT) to investigate the perfect and C-doped zigzag phosphorene nanoribbons (C-ZPNRs) with a series of small gas molecules (NH3, NO, NO2, H2, O2, CO, and CO2) adsorbed. The calculated results show that NH3, CO2, O2 gas molecules have relatively larger adsorption energies than other gas molecules, indicating that phosphorene is more sensitive to these gas molecules. For C-ZPNRs configuration, the adsorption energy of NO and NO2 increase and that of other gas molecules decrease. Interestingly, the adsorption energy of hydrogen is −0.229 eV, which may be suitable for hydrogen storage. It is hoped that ZPNRs may be a good sensor for (NH3, CO2 and O2) and C-ZPNRs may be useful for H2 storage.

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