DFT investigation of metal doped graphene capacity for adsorbing of ozone, nitrogen dioxide and sulfur dioxide molecules

Ardehjani, Nastaran Askari; Farmanzadeh, Davood

doi:10.1007/s10450-019-00080-y

Cited by 13 publications

(6 citation statements)

References 42 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…22 In 2007, we witnessed the first report dealing with the design of the graphene-based gas sensor, which showcased that even the adsorption of a single molecule affects the device resistance due to the charge carrier concentration, which is a direct measure of the device sensitivity. 23 Since then, both theoretical and experimental studies have focused on the adsorption of various gases on graphene such as carbon dioxide and water molecules, oxygen, 24 sulfur dioxide, 25 hydrogen sulfide, 26 carbon monoxide, 27 nitrogen monoxide/dioxide, 28 and ammonia. 29 These studies examined their effects on the electronic properties both experimentally 30–32 and theoretically.…”

Section: Introductionmentioning

confidence: 99%

Surface modification of graphene with functionalized carbenes and their applications in the sensing of toxic gases: a DFT study

et al. 2023

View full text Add to dashboard Cite

show abstract

Section: Introductionmentioning

confidence: 99%

Surface modification of graphene with functionalized carbenes and their applications in the sensing of toxic gases: a DFT study

et al. 2023

View full text Add to dashboard Cite

show abstract

“…Convergence tolerances for geometry optimization were performed under quality to ensure good accuracy, which were set to Customized, 2 × 10 −6 Ha energy, 0.004 Ha/Å maximum force, and 0.005 Å maximum displacement. The Grimme personalized method for DFT-D was utilized, which better describes Van der Waals functionalization [36]. The spin unrestricted setting was taken to use different orbitals for different spins.…”

Section: Methodsmentioning

confidence: 99%

Adsorption of SO2 Molecule on Pristine, N, Ga-Doped and -Ga-N- co-Doped Graphene: A DFT Study

Akhmetsadyk,

Ilyin,

Guseinov

et al. 2023

Computation

View full text Add to dashboard Cite

SO2 (sulfur dioxide) is a toxic substance emitted into the environment due to burning sulfur-containing fossil fuels in cars, factories, power plants, and homes. This issue is of grave concern because of its negative effects on the environment and human health. Therefore, the search for a material capable of interacting to detect SO2 and the research on developing effective materials for gas detection holds significant importance in the realm of environmental and health applications. It is well known that one of the effective methods for predicting the structure and electronic properties of systems capable of interacting with a molecule is a method based on quantum mechanical approaches. In this work, the DFT (Density Functional Theory) program DMol3 in Materials Studio was used to study the interactions between the SO2 molecule and four systems. The adsorption energy, bond lengths, bond angle, charge transfer, and density of states of SO2 molecule on pristine graphene, N-doped graphene, Ga-doped graphene, and -Ga-N- co-doped graphene were investigated using DFT calculations. The obtained data indicate that the bonding between the SO2 molecule and pristine graphene is relatively weak, with a binding energy of −0.32 eV and a bond length of 3.06 Å, indicating physical adsorption. Next, the adsorption of the molecule on an N-doped graphene system was considered. The adsorption of SO2 molecules on N-doped graphene is negligible; generally, the interaction of SO2 molecules with this system does not significantly change the electronic properties. However, the adsorption energy of the gas molecule on Ga-doped graphene relative to pristine graphene increased significantly. The evidence of chemisorption is increased adsorption energy and decreased adsorption distance between SO2 and Ga-doped graphene. In addition, our results show that introducing -Ga-N- co-dopants of an “ortho” configuration into pristine graphene significantly affects the adsorption between the gas molecule and graphene. Thus, this approach is significantly practical in the adsorption of SO2 molecules.

show abstract

“…After investigation, Fe-, Co-, and Ni-functionalized twodimensional materials were found to have a better adsorption effect on gases. [60][61][62][63][64][65][66][67][68]68 In this paper, we attempt to explore the potential of transition-metal-functionalized Janus MoSeTe as a gas sensor material. First, we found that there are only weak interaction forces and weak charge transfer between gas (NO 2 , SO 2 , and NH 3 ) molecules and the intrinsic Janus MoSeTe surface, which makes the detection of gas molecules difficult.…”

Section: Introductionmentioning

confidence: 99%

“…In the past ten years, two-dimensional (2D) materials have been of great interest in many areas of research, such as gas sensitivity, catalysis, and batteries, and materials such as graphene, − MoS 2 , − SnS 2 , heterostructures, , and so on have emerged. , Due to their distinctive structures and exceptional properties, they possess the potential for application in optoelectronic devices, , gas sensors, ,,,,,− , photocatalysts, spintronic devices, and so on. Many reports show that the detection of toxic gases by single or multilayer 2D materials has achieved excellent results. , Research on 2D transition-metal dichalcogenides (TMDs) has been conducted extensively.…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Adsorption and Sensing of NO₂, SO₂, and NH₃ on a Janus MoSeTe Monolayer Decorated with Transition Metals (Fe, Co, and Ni): A First-Principles Study

Lin,

Xue,

et al. 2023

Langmuir

View full text Add to dashboard Cite

This paper reports the adsorption of toxic gases (NO 2 , SO 2 , and NH 3 ) on a MoSeTe structure based on first principles. It was found that the gas (NO 2 , SO 2 , and NH 3 ) adsorption on a pure MoSeTe monolayer was weak; however, the adsorption performance of these gas molecules on transitionmetal-atom-supported MoSeTe monolayers (TM−MoSeTe) was better than that on pure MoSeTe monolayers. In addition, there was more charge transfer between gas molecules and TM− MoSeTe. By comparing the adsorption energy and charge transfer values, the trend of adsorption energy and charge transfer in the adsorption of NO 2 and SO 2 was determined to be Fe−MoSeTe > Co−MoSeTe > Ni−MoSeTe. For the adsorption of NH 3 , the effect trend was as follows: Co−MoSeTe > Ni−MoSeTe > Fe− MoSeTe. Finally, by comparing their response times, the better gas sensor was selected. The Ni−MoSeTe system is suitable for NO 2 gas sensors, and the Fe−MoSeTe and Co−MoSeTe systems are suitable for SO 2 gas sensors. The Fe−MoSeTe, Co−MoSeTe, and Ni−MoSeTe systems are all suitable for NH 3 gas sensors. Janus transition-metal dichalcogenides have the potential to be used as gassensing and scavenging materials.

show abstract

DFT investigation of metal doped graphene capacity for adsorbing of ozone, nitrogen dioxide and sulfur dioxide molecules

Cited by 13 publications

References 42 publications

Surface modification of graphene with functionalized carbenes and their applications in the sensing of toxic gases: a DFT study

Surface modification of graphene with functionalized carbenes and their applications in the sensing of toxic gases: a DFT study

Adsorption of SO2 Molecule on Pristine, N, Ga-Doped and -Ga-N- co-Doped Graphene: A DFT Study

Adsorption and Sensing of NO₂, SO₂, and NH₃ on a Janus MoSeTe Monolayer Decorated with Transition Metals (Fe, Co, and Ni): A First-Principles Study

Contact Info

Product

Resources

About

DFT investigation of metal doped graphene capacity for adsorbing of ozone, nitrogen dioxide and sulfur dioxide molecules

Cited by 13 publications

References 42 publications

Surface modification of graphene with functionalized carbenes and their applications in the sensing of toxic gases: a DFT study

Surface modification of graphene with functionalized carbenes and their applications in the sensing of toxic gases: a DFT study

Adsorption of SO2 Molecule on Pristine, N, Ga-Doped and -Ga-N- co-Doped Graphene: A DFT Study

Adsorption and Sensing of NO2, SO2, and NH3 on a Janus MoSeTe Monolayer Decorated with Transition Metals (Fe, Co, and Ni): A First-Principles Study

Contact Info

Product

Resources

About

Adsorption and Sensing of NO₂, SO₂, and NH₃ on a Janus MoSeTe Monolayer Decorated with Transition Metals (Fe, Co, and Ni): A First-Principles Study