A comparative investigation of penta-graphene and Pt single atom@penta-graphene in H2 and O2 detection: DFT study with assessment of the van der Waals density functionals

Habibpour, Razieh; Ahmadi, Aidin; Faghihnasiri, Mahdi; Amani, Parisa

doi:10.1016/j.apsusc.2020.147043

Cited by 10 publications

(3 citation statements)

References 70 publications

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“…This interaction helps to slightly decrease the band gap of penta-graphene. Furthermore, a comparative investigation have been accomplished by Habibpour and co-workers [189] on vdW functionals in the O 2 and H 2 gas adsorption on Pt adsorbed penta-graphene. In accord with the previous discussion, adsorption of O 2 significantly alter the band structure of penta-graphene.…”

Section: Other Graphene Allotrope Based Gas Sensormentioning

confidence: 99%

Emerging properties of carbon based 2D material beyond graphene

Jana

Bandyopadhyay

Datta

et al. 2021

J. Phys.: Condens. Matter

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Graphene turns out to be the pioneering material for setting up boulevard to a new zoo of recently proposed carbon based novel two dimensional (2D) analogues. It is evident that their electronic, optical and other related properties are utterly different from that of graphene because of the distinct intriguing morphology. For instance, the revolutionary emergence of Dirac cones in graphene is particularly hard to find in most of the other 2D materials. As a consequence the crystal symmetries indeed act as a major role for predicting electronic band structure. Since tight binding calculations have become an indispensable tool in electronic band structure calculation, we indicate the implication of such method in graphene’s allotropes beyond hexagonal symmetry. It is to be noted that some of these graphene allotropes successfully overcome the inherent drawback of the zero band gap nature of graphene. As a result, these 2D nanomaterials exhibit great potential in a broad spectrum of applications, viz nanoelectronics, nanooptics, gas sensors, gas storages, catalysis, and other specific applications. The miniaturization of high performance graphene allotrope based gas sensors to microscopic or even nanosized range has also been critically discussed. In addition, various optical properties like the dielectric functions, optical conductivity, electron energy loss spectra reveal that these systems can be used in opto-electronic devices. Nonetheless, the honeycomb lattice of graphene is not superconducting. However, it is proposed that the tetragonal form of graphene can be intruded to form new hybrid 2D materials to achieve novel superconducting device at attainable conditions. These dynamic experimental prospects demand further functionalization of these systems to enhance the efficiency and the field of multifunctionality. This topical review aims to highlight the latest advances in carbon based 2D materials beyond graphene from the basic theoretical as well as future application perspectives.

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Section: Other Graphene Allotrope Based Gas Sensormentioning

confidence: 99%

Emerging properties of carbon based 2D material beyond graphene

Jana

Bandyopadhyay

Datta

et al. 2021

J. Phys.: Condens. Matter

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“…But due to the high surface free energy, SACs usually prefer to agglomerate into cluster on support. A possible strategy to solve this agglomeration problem could be the use of appropriate support during the synthesis, which offers stable anchoring sites for SACs and tunes their catalytic performance. − It has been reported that coordinating the SACs with surface atoms of an appropriate support plays a decisive role not only in modulating the electronic structure of catalyst and maximizing the atomic efficiency of metals but also in providing an alternative approach to tune the activity and selectivity of catalytic reactions. , As demonstrated, 2D materials such as graphene, graphdiyne, and MoS 2 can be served as suitable supports for several SACs with outstanding catalytic activity toward different reactions. − The research on the support materials is thus of great interest.…”

Section: Introductionmentioning

confidence: 99%

Stability and Catalytic Performance of Single-Atom Catalysts Supported on Doped and Defective Graphene for CO₂Hydrogenation to Formic Acid: A First-Principles Study

Ali

Iqbal

Khan

et al. 2021

ACS Appl. Nano Mater.

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As an essential component of single-atom catalysts, support materials determine the dispersion, utilization, and stability of single metal atoms. Here, we reported the potential of defective and doped graphene as a single-atom catalyst (SAC) support for CO 2 conversion to formic acid by hydrogenation. The support effect was screened based on the stability of a single-metal atom. Our calculation revealed that Cu, Pd, and Ru supported on defective graphene with monovacancy (m-VacG) have higher adsorption energy than the cohesive energy of their bulk counterparts; therefore we selected Cu, Pd, and Ru supported on m-VacG as potential SACs to examine the catalytic reaction. The stability and reactivity of SACs/ m-VacG were uncovered by molecular dynamics (MD) simulations, migration barrier calculation, and electronic structure analysis. The reaction of CO 2 hydrogenation proceeds through two pathways starting from different initial states, i.e., the coadsorption of H 2 and CO 2 on SACs/m-VacG (path A) and H 2 adsorption on SACs/m-VacG (path B). From the reaction pathways analysis, it is found that path B dominates the entire reaction thermodynamically with lower energy barrier compared with path A. Moreover, Pd supported on m-VacG is predicted to be the highest active SAC with the lowest energy barrier along the reaction path.

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“…In addition, the N-doped PG exhibited high CO 2 selectivity from the mixtures of H 2 , N 2 , and CH 4 in an external electric field [16]. In addition, the Ptdoped PG was reported to have good detection ability of H 2 molecules [27]. Nevertheless, the investigations into the sensing properties of PG with different dopants toward the poisonous NH 3 are still lacking.…”

Section: Introductionmentioning

confidence: 99%

Density Functional Theory Study of B, N, and Si Doped Penta-Graphene as the Potential Gas Sensors for NH3 Detection

et al. 2022

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Designing a high-performance gas sensor to efficiently detect the hazardous NH3 molecule is beneficial to air monitoring and pollution control. In this work, the first-principles calculations were employed to investigate the adsorption structures, electronic characteristics, and gas sensing properties of the pristine and B-, N-, P-, Al-, and Si-doped penta-graphene (PG) toward the NH3, H2S, and SO2 molecules. The results indicate that the pristine PG is insensitive to those toxic gases due to the weak adsorption strength and long adsorption distance. Nevertheless, the doping of B, N, Al, and Si (B and Al) results in the transition of NH3 (H2S and SO2) adsorption from physisorption to chemisorption, which is primarily ascribed to the large charge transfer and strong orbital hybridizations between gas molecules and doping atoms. In addition, NH3 adsorption leads to the remarkable variation of electrical conductivity for the B-, N-, and Si-doped PG, and the adsorption strength of NH3 on the B-, N-, and Si-doped PG is larger than that of H2S and SO2. Moreover, the chemically adsorbed NH3 molecule on the N-, B-, and Si-doped PG can be effectively desorbed by injecting electrons into the systems. Those results shed light on the potential application of PG-based nanosheets as reusable gas sensors for NH3 detection.

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A comparative investigation of penta-graphene and Pt single atom@penta-graphene in H2 and O2 detection: DFT study with assessment of the van der Waals density functionals

Cited by 10 publications

References 70 publications

Emerging properties of carbon based 2D material beyond graphene

Emerging properties of carbon based 2D material beyond graphene

Stability and Catalytic Performance of Single-Atom Catalysts Supported on Doped and Defective Graphene for CO₂Hydrogenation to Formic Acid: A First-Principles Study

Density Functional Theory Study of B, N, and Si Doped Penta-Graphene as the Potential Gas Sensors for NH3 Detection

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A comparative investigation of penta-graphene and Pt single atom@penta-graphene in H2 and O2 detection: DFT study with assessment of the van der Waals density functionals

Cited by 10 publications

References 70 publications

Emerging properties of carbon based 2D material beyond graphene

Emerging properties of carbon based 2D material beyond graphene

Stability and Catalytic Performance of Single-Atom Catalysts Supported on Doped and Defective Graphene for CO2Hydrogenation to Formic Acid: A First-Principles Study

Density Functional Theory Study of B, N, and Si Doped Penta-Graphene as the Potential Gas Sensors for NH3 Detection

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Stability and Catalytic Performance of Single-Atom Catalysts Supported on Doped and Defective Graphene for CO₂Hydrogenation to Formic Acid: A First-Principles Study