Naphthalene condensation as a means of producing nanostructured graphene

Shinkarenko O. A.; Safonov R. A.; Kolesnikova A. S.; Ammar J. K. Al-Alwani; Pozharov M. V.; Glukhovskoy E. G.

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Naphthalene condensation as a means of producing nanostructured graphene

机译：萘缩合作为生产纳米结构石墨烯的一种手段

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The study provided the results of simulations (molecular modeling and quantum chemical) and physicochemical studies of a potential method of graphene sheet formation using the surface of water or water-surfactant monolayer as a substrate (base) and naphthalene as an initial compound. According to molecular dynamics simulation, arachic acid is a viable choice for a substrate as naphthalene molecules are unable to penetrate it and remain on its surface. The results of simulation have been confirmed by surface tension studies via Langmuir-Blodgett method. The potential of several compounds (namely, Pt, Pd, Ni, AlCl3 and PdCl4) as catalysts for naphthalene condensation has been estimated by semiempirical and DFT calculations. According to calculation results, Ni and Pd may be the most efficient catalysts for this reaction. (C) 2017 Elsevier B.V. All rights reserved.

机译：该研究提供了使用水或水表面活性剂单层表面作为底物（碱）并以萘作为初始化合物的潜在石墨烯片形成方法的模拟（分子建模和量子化学）和物理化学研究的结果。根据分子动力学模拟，由于萘分子无法渗透并保留在其表面上，因此花生四烯酸是一种可行的选择。模拟结果已通过Langmuir-Blodgett方法进行的表面张力研究得到证实。通过半经验和DFT计算，已估计出几种化合物（即Pt，Pd，Ni，AlCl3和PdCl4）作为萘缩合催化剂的潜力。根据计算结果，Ni和Pd可能是该反应最有效的催化剂。（C）2017 Elsevier B.V.保留所有权利。

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来源
《Applied Surface Science》 |2017年第2期|177-183|共7页
作者
Shinkarenko O. A.; Safonov R. A.; Kolesnikova A. S.; Ammar J. K. Al-Alwani; Pozharov M. V.; Glukhovskoy E. G.;
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作者单位

Saratov NG Chernyshevskii State Univ, Dept Nano & Biomed Technol, 83 Astrakhanskaya Str, Saratov 410012, Russia|Saratov NG Chernyshevskii State Univ, Educ & Res Inst Nanostruct & Biosyst, Astrakhanskaya 83, Saratov 410012, Russia;

Saratov NG Chernyshevskii State Univ, Dept Nano & Biomed Technol, 83 Astrakhanskaya Str, Saratov 410012, Russia|Saratov NG Chernyshevskii State Univ, Educ & Res Inst Nanostruct & Biosyst, Astrakhanskaya 83, Saratov 410012, Russia;

Saratov NG Chernyshevskii State Univ, Dept Nano & Biomed Technol, 83 Astrakhanskaya Str, Saratov 410012, Russia|Saratov NG Chernyshevskii State Univ, Educ & Res Inst Nanostruct & Biosyst, Astrakhanskaya 83, Saratov 410012, Russia;

Saratov NG Chernyshevskii State Univ, Dept Nano & Biomed Technol, 83 Astrakhanskaya Str, Saratov 410012, Russia|Babylon Univ, Babylon, Iraq;

Saratov NG Chernyshevskii State Univ, Inst Chem, 83 Astrakhanskaya Str, Saratov 410012, Russia;

Saratov NG Chernyshevskii State Univ, Dept Nano & Biomed Technol, 83 Astrakhanskaya Str, Saratov 410012, Russia|Saratov NG Chernyshevskii State Univ, Educ & Res Inst Nanostruct & Biosyst, Astrakhanskaya 83, Saratov 410012, Russia;

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正文语种 eng
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关键词
Bottow-up graphene synthesis; Naphthalene; Molecular dynamics; Langmuir-Blodgett method; Quantum chemical computations;

机译：自下而上的石墨烯合成;萘;分子动力学;Langmuir-Blodgett方法;量子化学计算;

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Naphthalene condensation as a means of producing nanostructured graphene

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