Performance of Intrinsic and Modified Graphene for the Adsorption of H2S and CH4: A DFT Study

Gao, Xin; Zhou, Qu; Wang, Jingxuan; Xu, Lingna; Zeng, Wen

doi:10.3390/nano10020299

Cited by 85 publications

(31 citation statements)

References 47 publications

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“…Density functional calculations between gas molecules and three graphene-based materials were carried out in Dmol3 module of Materials Studio (MS) [ 38 , 39 , 40 ]. To guarantee the reliability of calculation, the corresponding issues of exchange energy were solved by generalized gradient approximation (GGA) with the functional Perdew–Burke–Ernzerhof (PBE) [ 41 ].…”

Section: Computation Methodsmentioning

confidence: 99%

The Adsorption of H2 and C2H2 on Ge-Doped and Cr-Doped Graphene Structures: A DFT Study

Liao

Peng

et al. 2021

Nanomaterials

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In order to find an excellent sensing material for dissolved gases in transformer oil, the adsorption structures of intrinsic graphene (IG), Ge-doped graphene (GeG), and Cr-doped graphene (CrG) to H2 and C2H2 gas molecules were built. It was found that the doping site right above C atom (T) was the most stable structure by studying three potential doping positions of the Ge and Cr atom on the graphene surface. Then, the structural parameters, density of states, and difference state density of these adsorption systems were calculated and analyzed based on the density functional calculations. The results show that the adsorption properties of GeG and CrG systems for H2 and C2H2 are obviously better than the IG system. Furthermore, by comparing the two doping systems, CrG system exhibits more outstanding adsorption performances to H2 and C2H2, especially for C2H2 gas. Finally, the highest adsorption energy (−1.436 eV) and the shortest adsorption distance (1.981 Å) indicate that Cr-doped graphene is promising in the field of C2H2 gas-sensing detection.

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Section: Computation Methodsmentioning

confidence: 99%

The Adsorption of H2 and C2H2 on Ge-Doped and Cr-Doped Graphene Structures: A DFT Study

Liao

Peng

et al. 2021

Nanomaterials

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“…All the theoretical calculations on the basic density functional theory (DFT) in this paper were carried out in the dispersion-corrected DMol 3 package [ 34 , 35 ]. The exchange-correlation between electrons was handled by the Perdew–Burke–Ernzerhof (PBE) function under the generalized gradient approximation (GGA) to better describe the non-uniform electron density of the system which was closer to the experimental situation [ 36 , 37 , 38 ]. The DFT-D method, which was customized by Grimme, was used to understand van der Waals force and long-range interactions better [ 39 ].…”

Section: Computation Methodsmentioning

confidence: 99%

First-Principles Insight into Pd-Doped C3N Monolayer as a Promising Scavenger for NO, NO2 and SO2

2021

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The adsorption and sensing behavior of three typical industrial toxic gases NO, NO2 and SO2 by the Pd modified C3N monolayer were studied in this work on the basic first principles theory. Meanwhile, the feasibility of using the Pd doped C3N monolayer (Pd-C3N) as a sensor and adsorbent for industrial toxic gases was discussed. First, the binding energies of two doping systems were compared when Pd was doped in the N-vacancy and C-vacancy sites of C3N to choose the more stable doping structure. The result shows that the doping system is more stable when Pd is doped in the N-vacancy site. Then, on the basis of the more stable doping model, the adsorption process of NO, NO2 and SO2 by the Pd-C3N monolayer was simulated. Observing the three gases adsorption systems, it can be found that the gas molecules are all deformed, the adsorption energy (Ead) and charge transfer (QT) of three adsorption systems are relatively large, especially in the NO2 adsorption system. This result suggests that the adsorption of the three gases on Pd-C3N belongs to chemisorption. The above conclusions can be further confirmed by subsequent deformable charge density (DCD) and density of state (DOS) analysis. Besides, through analyzing the band structure, the change in electrical conductivity of Pd-C3N after gas adsorption was studied, and the sensing mechanism of the resistive Pd-C3N toxic gas sensor was obtained. The favorable adsorption properties and sensing mechanism indicate that the toxic gas sensor and adsorbent prepared by Pd-C3N have great application potential. Our work may provide some guidance for the application of a new resistive sensor and gas adsorbent Pd-C3N in the field of toxic gas monitoring and adsorption.

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“…Pristine graphene can physysorb NO molecules with electrons transferred from the first to the second, with the B-site being the most stable adsorption site [ 47 ]. It can also weakly adsorb hydrogen sulfide (H 2 S) and methane (CH 4 ) [ 48 ]. NonTM-functionalized graphene can also detect ammonia (NH 3 ).…”

Section: Adsorption Of Molecules On Pristine or Nonmetal Functionalized Systemsmentioning

confidence: 99%

“…Other studies show that Pt-decorated graphene is an H 2 S detector. The most stable configuration for adsorption corresponds to the H atoms of the H 2 S pointing towards the TM-doped graphene [ 46 , 48 , 58 ]. The bilayer graphene (BG) adsorbs H 2 S, and this adsorption increases by doping (BG) with transition metals as Fe, Ni, Mn, Cr, Co, and V. Notice that the TM-doping can occur at more sites concerning a single graphene layer, for example, in the interlayer region.…”

Section: Adsorption On Systems Doped With Transition Metalsmentioning

confidence: 99%

Carbon Nanostructures Doped with Transition Metals for Pollutant Gas Adsorption Systems

2021

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The adsorption of molecules usually increases capacity and/or strength with the doping of surfaces with transition metals; furthermore, carbon nanostructures, i.e., graphene, carbon nanotubes, fullerenes, graphdiyne, etc., have a large specific area for gas adsorption. This review focuses on the reports (experimental or theoretical) of systems using these structures decorated with transition metals for mainly pollutant molecules’ adsorption. Furthermore, we aim to present the expanding application of nanomaterials on environmental problems, mainly over the last 10 years. We found a wide range of pollutant molecules investigated for adsorption in carbon nanostructures, including greenhouse gases, anticancer drugs, and chemical warfare agents, among many more.

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Performance of Intrinsic and Modified Graphene for the Adsorption of H2S and CH4: A DFT Study

Cited by 85 publications

References 47 publications

The Adsorption of H2 and C2H2 on Ge-Doped and Cr-Doped Graphene Structures: A DFT Study

The Adsorption of H2 and C2H2 on Ge-Doped and Cr-Doped Graphene Structures: A DFT Study

First-Principles Insight into Pd-Doped C3N Monolayer as a Promising Scavenger for NO, NO2 and SO2

Carbon Nanostructures Doped with Transition Metals for Pollutant Gas Adsorption Systems

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