A density functional theory study of molecular H2S adsorption on (4,0) SWCNT doped with Ge, Ga and B

Gecim, Gozde; Ozekmekci, Mehtap

doi:10.1016/j.susc.2021.121876

Cited by 20 publications

(6 citation statements)

References 60 publications

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“…However, in graphene/SiO 2 systems there are significant degradations of carrier mobilities due to charged surface states, surface roughness, and surface optical phonons in SiO 2 [3,4]. Carrier properties can be easily changed by unclean substrate or doping in carbon-based low-dimensional materials [5][6][7]. In contrast, hexagonal boron nitride (hBN) has a 2D, flat, honeycomb network that is very similar to that of graphene, and it is identified to be a featureless dielectric substrate for graphene [8].…”

Section: Introductionmentioning

confidence: 99%

Influence of Hexagonal Boron Nitride on Electronic Structure of Graphene

Liu

Luo

et al. 2022

Molecules

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By performing first-principles calculations, we studied hexagonal-boron-nitride (hBN)-supported graphene, in which moiré structures are formed due to lattice mismatch or interlayer rotation. A series of graphene/hBN systems has been studied to reveal the evolution of properties with respect to different twisting angles (21.78°, 13.1°, 9.43°, 7.34°, 5.1°, and 3.48°). Although AA- and AB-stacked graphene/hBN are gapped at the Dirac point by about 50 meV, the energy gap of the moiré graphene/hBN, which is much more asymmetric, is only about several meV. Although the Dirac cone of graphene residing in the wide gap of hBN is not much affected, the calculated Fermi velocity is found to decrease with the increase in the moiré super lattice constant due to charge transfer. The periodic potential imposed by hBN modulated charge distributions in graphene, leading to the shift of graphene bands. In agreement with experiments, there are dips in the calculated density of states, which get closer and closer to the Fermi energy as the moiré lattice grows larger.

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Section: Introductionmentioning

confidence: 99%

Influence of Hexagonal Boron Nitride on Electronic Structure of Graphene

Liu

Luo

et al. 2022

Molecules

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“…[182] Experimentally, Peng et al [180] researched the catalytic performance for selective oxidation H 2 S on the prepared covalent triazine framework structure (CTF-1-x) and found that the catalysts not only show the superior performance in H 2 S selective capture, but also realize the nearly 100 % H 2 S conversion and 100 % sulfur selectivity 180 °C (Figure 6f). Using DFT-B3LYP calculations, Gecim et al [183] studied adsorption of the molecular H 2 S on Ga (Ge, B)-doped single-walled carbon nanotubes (SWCNTs), and found that all researched Ga (Ge, B)doped SWCNTs are promising catalysts to get rid of H 2 S from stronger adsorption with adsorption energies of À 1.13, À 0.70, and À 0.50 eV, respectively.…”

Section: Mesoporous Carbon Nanotube Carriersmentioning

confidence: 99%

Review of Theoretical and Computational Studies of Bulk and Single Atom Catalysts for H₂S Catalytic Conversion

Liu,

Li,

et al. 2024

ChemPhysChem

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Catalytic conversion of hydrogen sulfide (H2S) plays a vital role in environmental protection and safety production. In this review, recent theoretical advances for catalytic conversion of H2S are systemically summarized. Firstly, different mechanisms of catalytic conversion of H2S are elucidated. Secondly, theoretical studies of catalytic conversion of H2S on surfaces of metals, metal compounds, and single‐atom catalysts are systematically reviewed. In the meantime, various strategies which have been adopted to improve the catalytic performance of catalysts in the catalytic conversion of H2S are also reviewed, mainly including facet morphology control, doped heteroatoms, metal deposition, and defective engineering. Finally, new directions of catalytic conversion of H2S are proposed and potential strategies to further promote conversion of H2S are also suggested: including SACs, double atom catalysts (DACs), single cluster catalysts (SCCs), frustrated Lewis pairs (FLPs), etc. The present comprehensive review can provide an insight for the future development of new catalysts for the catalytic conversion of H2S.

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“…Information about DFT calculations for other carbons towards property enhancement has been reported in a number of works in the literature within the last decade [59][60][61]. Oligothiophene dyes (OT) deposition on diverse carbon hybrid materials have been theoretically and experimentally investigated with the aid of potent DFT technique where these authors explained the interfacial interaction at a molecular level for thiophene; 2,2 :5 ,2terthiophene as well as α-sexithiophene with CNTs and established their studies with theoretical DFT modeling/calculations using diverse tubules lengths, sizes, along with hydrogenated open ends [60].…”

Section: Dft Concept In Graphene/graphene-based (Polymer)composite Ma...mentioning

confidence: 99%

Prospect of DFT Utilization in Polymer-Graphene Composites for Electromagnetic Interference Shielding Application: A Review

Orasugh

Ray

2022

Polymers

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The improvement in current materials science has prompted a developing need to capture the peculiarities that determine the properties of materials and how they are processed on an atomistic level. Quantum mechanics laws control the interface among atoms and electrons; thus, exact and proficient techniques for fixing the major quantum-mechanical conditions for complex many-particle, many-electron frameworks should be created. Density functional theory (DFT) marks an unequivocal advance in these endeavours. DFT has had a rapid influence on quintessential and industrial research during the last decade. The DFT system describes periodic structural systems of 2D or 3D electronics with the utilization of Bloch’s theorem in the direction of Kohn–Sham wavefunctions for the significant facilitation of these schemes. This article introduces and discusses the infinite systems modelling approach required for graphene-based polymer composites or their hybrids. Aiming to understand electronic structure computations as per physics, the impressions of band structures and atomic structure envisioned along with orbital predicted density states are beneficial. Convergence facets coupled with the basic functions number and the k-points number are necessary to explain for every physicochemical characteristic in these materials. Proper utilization of DFT in graphene-based polymer composites for materials in EMI SE presents the potential of taking this niche to unprecedented heights within the next decades. The application of this system in graphene-based composites by researchers, along with their performance, is reviewed.

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A density functional theory study of molecular H2S adsorption on (4,0) SWCNT doped with Ge, Ga and B

Cited by 20 publications

References 60 publications

Influence of Hexagonal Boron Nitride on Electronic Structure of Graphene

Influence of Hexagonal Boron Nitride on Electronic Structure of Graphene

Review of Theoretical and Computational Studies of Bulk and Single Atom Catalysts for H₂S Catalytic Conversion

Prospect of DFT Utilization in Polymer-Graphene Composites for Electromagnetic Interference Shielding Application: A Review

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A density functional theory study of molecular H2S adsorption on (4,0) SWCNT doped with Ge, Ga and B

Cited by 20 publications

References 60 publications

Influence of Hexagonal Boron Nitride on Electronic Structure of Graphene

Influence of Hexagonal Boron Nitride on Electronic Structure of Graphene

Review of Theoretical and Computational Studies of Bulk and Single Atom Catalysts for H2S Catalytic Conversion

Prospect of DFT Utilization in Polymer-Graphene Composites for Electromagnetic Interference Shielding Application: A Review

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Review of Theoretical and Computational Studies of Bulk and Single Atom Catalysts for H₂S Catalytic Conversion