A general view on the reactivity of the oxygen-functionalized graphene basal plane

文献信息

发布日期 2016-02-01
DOI 10.1039/C5CP07612A
影响因子 3.676
作者

Ana S. Dobrota, Igor A. Pašti


查看原文

摘要

In this contribution we inspect the adsorption of H, OH, Cl and Pt on oxidized graphene using DFT calculations. The introduction of epoxy and hydroxyl groups on the graphene basal plane significantly alters its chemisorption properties, which can be attributed to the deformation of the basal plane and the type and distribution of these groups. We show that a general scaling relation exists between the hydrogen binding energies and the binding energies of other investigated adsorbates, which allows for a simple probing of the reactivity of oxidized graphene with only one adsorbate. The electronic states of carbon atoms located within the 2 eV interval below the Fermi level are found to be responsible for the interaction of the basal plane with the chosen adsorbates. The number of electronic states situated in this energy interval is shown to correlate with hydrogen binding energies.

相关文献

Poly(3-alkylthiophene) with tuneable regioregularity: synthesis and self-assembling properties

Pieter Willot, Joost Steverlynck, David Moerman, Philippe Leclère, Roberto Lazzaroni, Guy Koeckelberghs

2013-03-05 Communication

DOI: 10.1039/C3PY00236E

Polymerization behaviors and polymer branching structures in ATRP of monovinyl and divinyl monomers

Hongjun Yang, Xiaoqiang Xue, Bibiao Jiang, Jianhai Chen, Yang Yang, Hongting Pu, Yun Liu, Dongliang Zhang, Lizhi Kong, Guangqun Zhai

2013-04-03 Paper

DOI: 10.1039/C3PY00338H

Pyrroloindacenodithiophene polymers: the effect of molecular structure on OFET performance

Jenny E. Donaghey, Raja Shahid Ashraf, Thomas D. Anthopoulos, Scott E. Watkins, Kigook Song, Charlotte K. Williams, Iain McCulloch

2013-04-26 Paper

DOI: 10.1039/C3PY00335C

Benzotrithiophene and benzodithiophene-based polymers for efficient polymer solar cells with high open-circuit voltage

Guobing Zhang, Jianyu Yuan, Jingxuan Ma, Hongbo Lu, Longzhen Qiu, Wanli Ma

2013-03-22 Paper

DOI: 10.1039/C3PY00251A

Self-assembly of amphiphilic random co-poly(ionic liquid)s: the effect of anions, molecular weight, and molecular weight distribution

Jiangna Guo, Yinxia Zhou, Lihua Qiu, Chao Yuan, Feng Yan

2013-05-09 Paper

DOI: 10.1039/C3PY00460K

Optimization, automation and validation of the large-scale radiosynthesis of Al18F tracers in a custom-made automatic platform for high yield

Zhiguo Liu, Lun Yu, Kai Cheng, Yabo Feng, Pengfei Qiu, Yongkang Gai, Ming Zhou

2020-06-04 Paper

DOI: 10.1039/D0RE00144A

Front cover

Cover

DOI: 10.1039/C3PY90005C

Synthesis, photophysical and photovoltaic properties of a new class of two-dimensional conjugated polymers containing donor–acceptor chromophores as pendant groups

Yu-Ying Lai, Yen-Ju Cheng, Chiu-Hsiang Chen, Sheng-Wen Cheng, Fong-Yi Cao, Chain-Shu Hsu

2013-03-18 Paper

DOI: 10.1039/C3PY00168G

您可能还喜欢

化合物问答

如何处理含有3-氯苯甲酰肼(CAS号:1673-47-8)的废料?

处理含有3-氯苯甲酰肼(CAS号:1673-47-8)的废料时,应首先收集并分类,确保废液中不含有其他有害物质。然后,采用适当的化学方法进行处理,如生物降解或化...

1673-47-83-Chlorobenzohydrazi...
化合物问答

(2E)-N-(2-氨基-4-氟苯基)-3-[1-(3-苯基-2-丙烯-1-基)-1H-吡唑-4-基]-2-丙烯酰胺(CAS号:1396841-57-8)应用于哪些行业?

(2E)-N-(2-氨基-4-氟苯基)-3-[1-(3-苯基-2-丙烯-1-基)-1H-吡唑-4-基]-2-丙烯酰胺主要应用于医药行业,作为药物前体或中间体。此...

1396841-57-8(2E)-N-(2-Amino-4-fl...
化合物问答

什么是对-N,N-二甲氨基苯甲酸乙酯(CAS号:10287-53-3)?

对-N,N-二甲氨基苯甲酸乙酯是一种有机化合物,化学式为C10H14N2O2,分子量为202.23。其结构由苯甲酸乙酯基团与对位连接的N,N-二甲氨基取代基组成...

10287-53-3Ethyl 4-(dimethylami...
化合物问答

3,6-二溴-9-(4-甲基苯基)-9H-咔唑(CAS号:357437-74-2)的物理化学性质是什么?

3,6-二溴-9-(4-甲基苯基)-9H-咔唑是一种深红色固体,具有较高的结晶性。其分子量约为416.25 g/mol。该化合物易溶于有机溶剂如DMF、DMSO...

357437-74-23,6-Dibromo-9-(4-met...
化合物问答

在合成中是否有FMOC-(2R,4S)-PRO(4-F)-OH(CAS号:913820-87-8)的替代品?

在合成中,可以考虑使用类似结构的化合物作为替代品,例如FMOC-(2R,4R)-PRO(4-F)-OH。这些替代品在结构上类似,可以用于类似的化学反应中。不过,...

913820-87-8(2R,4S)-1-(((9H-Fluo...
化合物问答

2-苄基八氢环戊并[c]吡咯-4-胺(CAS号:186201-60-5)的主要用途是什么?

2-苄基八氢环戊并[c]吡咯-4-胺主要用于有机合成和药物化学研究领域,作为合成中间体或先导化合物。此外,由于其独特的化学结构,它也可能在某些特定的医药应用中发...

186201-60-52-Benzyloctahydrocyc...
化合物问答

奥氮平N乙酰基杂质(CAS号:935272-10-9)的市场或研究趋势如何?

奥氮平N乙酰基杂质的市场趋势主要集中在药物生产和研究领域。随着奥氮平及其类似药物在临床上的应用越来越广泛,对相关杂质的研究和控制也愈加重视。近年来,研究人员更关...

935272-10-9Olanzapine Impurity ...
化合物问答

处理Chloropropylate(CAS号:5836-10-2)时应注意哪些实验室安全事项?

在处理氯丙基酯(Chloropropylate)时,应注意以下安全事项:1. 佩戴适当的个人防护装备,包括防护眼镜、实验室外套和手套。2. 在通风橱中进行操作,...

5836-10-2Isopropyl bis(4-chlo...
化合物问答

在合成中是否有4-氢氯化氨基安替比林(CAS号:22198-72-7)的替代品?

在合成中,可以考虑使用4-氨基安替比林作为原料,通过不同的合成路线制备4-氢氯化氨基安替比林。此外,也可以探索其他含有氨基和氯化基团的化合物作为潜在替代品。

22198-72-74-Amino-1,5-dimethyl...
化合物问答

如何处理含有3-脱氧-D-葡糖酮醛(CAS号:4084-27-9)的废料?

处理含有3-脱氧-D-葡糖酮醛的废料时,首先应确保废液收集于合适的容器中,并密封好。随后,可以考虑采用焚烧或交由专业废弃物处理公司进行处理的方法。在处理过程中,...

4084-27-93-Deoxyglucosone

来源期刊

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
自引率: 10.3%
年发文量: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

推荐化合物

推荐供应商

免责声明
本页面提供的学术期刊信息仅供参考和研究使用。我们与任何期刊出版商均无关联,也不处理投稿事宜。如有投稿相关咨询,请直接联系相关期刊出版商。
如发现页面信息有误,请发送邮件至 support@chemtradehub.com 联系我们。我们将及时核实并处理您的问题。