Density-functional calculations of HCN adsorption on the pristine and Si-doped graphynes

Beheshtian, Javad; Peyghan, Ali Ahmadi; Bagheri, Zargham; Tabar, Mohammad Bigdeli

doi:10.1007/s11224-013-0230-4

Cited by 83 publications

(12 citation statements)

References 29 publications

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“…The Coulomb-attenuating method CAM-B3LYP functional taking long-range correction in to account has been proved to be appropriate for electronic properties [29,30]. It has been shown that this functional provides good results for electronic excitation energies [31][32][33][34].…”

Section: Methodsmentioning

confidence: 99%

Selective detection of toxic cyanogen gas in the presence of O 2 , and H 2 O molecules using a AlN nanocluster

2016

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Section: Methodsmentioning

confidence: 99%

Selective detection of toxic cyanogen gas in the presence of O 2 , and H 2 O molecules using a AlN nanocluster

2016

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“…Especially in the case of GDY, the existing of abundant acetylenic bonds can provide more doping sites for a variety of heteroatoms, which makes the situation more complex. Until now, theoretical calculation work has verified that various of heteroatoms can be selected for the doping on GDY including non‐metal heteroatoms (hydrogen, boron, silicon, nitrogen, phosphine, fluorine, halogen atoms), metal atoms (aluminium, germanium, some transition metals, noble metal) and hybrid atoms (boron/nitrogen, nitrogen/sulfur).…”

Section: Synthesis Of Heteroatom‐doped Gdymentioning

confidence: 99%

Research on the Preparation of Graphdiyne and Its Derivatives

Xie

Wang

et al. 2019

Chemistry A European J

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As a new 2D carbon material allotrope composed of sp and sp2 carbon atoms, graphdiyne (GDY) possesses a highly conjugated porous structure, easily tunable intrinsic bandgap, and various excellent properties. Such properties allowed researchers to develop methods to prepare GDY, so that it can be applied for energy storage and conversion, environmental protection, various electronic devices and so on. In this review, the authors systematically discuss the methods and strategies developed for preparing GDY and its derivatives, including the synthesis of GDY by using liquid‐, solid‐, and gas‐phase methods, the synthesis of heteroatom‐doped GDY, the preparation of GDY‐based composites, and the synthesis of GDY analogues. All these preparation methods can provide the way to obtain GDY for specific studies and applications.

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“…Ali AhmadiPeyghan et al studied the adsorption of NH 3 on pristine and Ni-and Si-doped GD and found that the NH 3 molecule shows strong interactions with the Ni-and Si-doped GD [24]. When the adsorption of HCN on the pristine and Si-doped GD is compared, the GD monolayer shows increased sensitive to HCN gas after Si atom doping [25]. Considering the excellent gas adsorption and sensing properties of metal-modified GD [26]- [28], this work investigated the adsorption and sensing mechanism of Pt-doped GD monolayer upon SF 6 and its decomposition products (H 2 S, SO 2 , SOF 2 ) by determining the total density of states (TDOS), partial density of states (PDOS), band structure, and adsorption energy data based on the density functional theory (DFT) calculations [29].…”

Section: Introductionmentioning

confidence: 99%

Adsorption of SF₆Decomposition Components on Pt-Doped Graphyne Monolayer: A DFT Study

Tao

Ding

et al. 2019

IEEE Access

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To propose a novel type of sensing material applied in the field of sulfur hexafluoride (SF 6) insulated gas, we investigated the adsorption performance of SF 6 decomposed species (H 2 S, SO 2 , and SOF 2) on Pt-doped graphyne (GD) monolayer. We initially studied the possible stable structure of Pt-GD monolayer and found that the Pt dopant preferred adsorption onto the C≡C bond. We further investigated electronic differential density, band structure, and density of states to evaluate the chemical and physical interactions between Pt-GD and four typical gases, namely, H 2 S, SO 2 , SOF 2 , and SF 6. The results indicated that only H 2 S, SO 2 , and SOF 2 molecules were adsorbed onto the Pt-GD with strong chemical interactions due to the large adsorption energy, evident electronic differential density change, and orbital hybridization. These results showed that the strong interactions were caused by the Pt dopant. The conductivity of monolayer was enhanced by H 2 S but was weakened by SO 2 and SOF 2. The adsorption capacity occurred in the following order: SO 2 > H 2 S > SOF 2 > SF 6. Our work determined the stable Pt doping structure on GD and provided theoretical support for a novel material realizing the operation state evaluation of SF 6 insulated gas equipment. INDEX TERMS SF 6 decomposition components, Pt-doped graphyne, surface adsorption, DFT. XIN HE was born in Guangan, Sichuan, China, in 1996. He received the B.S. degree in automation from Southwest University, China, in 2017, where he is currently pursuing the M.S. degree with the College of Engineering Technology. His research interests include high-voltage electric equipment insulation online monitoring and fault diagnosis. ZHUYU DING was born in Dianjing, Chongqing, China. He received the B.Sc. degree in computer science and technology and the M.Sc. degree in agricultural mechanization engineering from Southwest University, China, in 2005 and 2009, respectively, where he is currently an Associate Professor with the College of Engineering Technology. His main research interests include agricultural mechanization and mechatronics.

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Density-functional calculations of HCN adsorption on the pristine and Si-doped graphynes

Cited by 83 publications

References 29 publications

Selective detection of toxic cyanogen gas in the presence of O 2 , and H 2 O molecules using a AlN nanocluster

Selective detection of toxic cyanogen gas in the presence of O 2 , and H 2 O molecules using a AlN nanocluster

Research on the Preparation of Graphdiyne and Its Derivatives

Adsorption of SF₆Decomposition Components on Pt-Doped Graphyne Monolayer: A DFT Study

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Density-functional calculations of HCN adsorption on the pristine and Si-doped graphynes

Cited by 83 publications

References 29 publications

Selective detection of toxic cyanogen gas in the presence of O 2 , and H 2 O molecules using a AlN nanocluster

Selective detection of toxic cyanogen gas in the presence of O 2 , and H 2 O molecules using a AlN nanocluster

Research on the Preparation of Graphdiyne and Its Derivatives

Adsorption of SF6Decomposition Components on Pt-Doped Graphyne Monolayer: A DFT Study

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Adsorption of SF₆Decomposition Components on Pt-Doped Graphyne Monolayer: A DFT Study