Intermolecular interactions between a Ru complex and organic dyes in cosensitized solar cells: a computational study

文献信息

发布日期 2014-06-16
DOI 10.1039/C4CP01880J
影响因子 3.676
作者

Hitoshi Kusama, Takashi Funaki, Nagatoshi Koumura, Kazuhiro Sayama


查看原文

摘要

Intermolecular interactions in cyclometalated Ru complex dye (FT89) dimers, carbazole organic dye (MK-45 and MK-111) dimers, FT89–MK-45 complexes, and FT89–MK-111 complexes were investigated using density functional theory (DFT) and time-dependent DFT (TD-DFT) to elucidate the improvement mechanism of dye-sensitized solar cell (DSSC) performance due to cosensitization with FT89 and MK dyes. All of the dimers and complexes form intermolecular cyclic hydrogen bonds via the carboxyl groups. The FT89 dimer and complexes with the TiO2Na model system promote intermolecular interactions with I2via the NCS ligand of the FT89 monomer. The computational results verify that MK-111 behaves not only as a sensitizer but also inhibits FT89 aggregation by effectively serving as a coadsorbent similar to deoxycholic acid (DCA) in the dye solution, suppressing recombination of the injected electrons in TiO2 with I2, improving DSSC performance.

相关文献

Systematic exploitation of thermotropic bicontinuous cubic phase families from 1,2-bis(aryloyl)hydrazine-based molecules

Shoichi Kutsumizu, Yutaro Yamada, Tadashi Sugimoto, Nina Yamada, Taro Udagawa, Yohei Miwa

2018-02-02 Paper

DOI: 10.1039/C7CP08345A

Electro-nucleation of water nano-droplets in No Man's Land to fault-free ice Ic

Christian J. Burnham, Niall J. English

2018-03-07 Paper

DOI: 10.1039/C7CP07406A

A critical assessment of force field accuracy against NMR data for cyclic peptides containing β-amino acids

C. Paissoni, F. Nardelli, S. Zanella, F. Curnis, L. Belvisi, G. Musco, M. Ghitti

2018-05-09 Paper

DOI: 10.1039/C8CP00234G

Front cover

Cover

DOI: 10.1039/C8CP91807D

Adsorption of PAHs on interstellar ice viewed by classical molecular dynamics

Eric Michoulier, Aude Simon, Joëlle Mascetti, Céline Toubin

2018-03-06 Paper

DOI: 10.1039/C8CP00593A

Thermodynamic versus non-equilibrium stability of palmitic acid monolayers in calcium-enriched sea spray aerosol proxy systems

Bethany A. Wellen Rudd, Andrew S. Vidalis, Heather C. Allen

2018-04-05 Paper

DOI: 10.1039/C8CP01188E

Contents list

Front/Back Matter

DOI: 10.1039/C8CP91868F

Molecules mimicking atoms: monomers and dimers of alkali metal solvated electron precursors

Isuru R. Ariyarathna, Filip Pawłowski, Joseph Vincent Ortiz, Evangelos Miliordos

2018-09-07 Paper

DOI: 10.1039/C8CP05497E

您可能还喜欢

化合物问答

什么是3-表南美楝属二醇(CAS号:19942-04-2)?

3-表南美楝属二醇是一种具有特定立体化学结构的化合物,其分子式为C31H52O2,属于甾醇类化合物。它具有光学活性,是一种复杂的有机分子,主要存在于一些植物中。

19942-04-2(3S,5R,8R,9R,10R,13R...
化合物问答

3-羧基-5-碘苯甲酸甲酯(CAS号:50765-22-5)应用于哪些行业?

3-羧基-5-碘苯甲酸甲酯主要应用于医药行业,作为合成某些药物中间体的重要原料。此外,它还可能用于聚合物的改性、传感器的制备以及半导体材料的制备等领域。

50765-22-5Methyl 3-hydroxy-5-i...
化合物问答

什么是3-Bromoindolin-2-one(CAS号:22942-87-6)?

3-Bromoindolin-2-one是一种含有溴代基团的吲哚酮衍生物,分子式为C9H7BrNO。它是一种无色固体,具有一定的挥发性,熔点为158-159°C...

22942-87-63-Bromoindolin-2-one
化合物问答

如何处理含有L-Lysyl-L-phenylalanyl-L-isoleucylglycyl-L-leucyl-L-methioninamide(CAS号:2990-43-4)的废料?

对于含有该化合物的废液,应先进行中和处理,然后根据其毒性和活性选择合适的处置方法。可以考虑焚烧处理或由专业的化学品废物处理公司进行无害化处理。处理过程中需注意环...

2990-43-4L-Lysyl-L-phenylalan...
化合物问答

ANGIOTENSIN 1/2 + A (2 - 8)(CAS号:51833-76-2)的物理化学性质是什么?

ANGIOTENSIN 1/2 + A (2 - 8)是一种蛋白质类化合物,具有典型的蛋白质性质。它的分子量约为5900 Da。该化合物在水中具有一定的溶解性,...

51833-76-2ANGIOTENSIN 1/2 + A ...
化合物问答

如何储存2-甲基硫代嘧啶-5-硼酸频那酯(CAS号:940284-18-4)?

应将该化合物存放在阴凉干燥、通风良好的地方,避免阳光直射。建议将化合物密封保存在避光的、干燥的容器中,远离火源和高温环境。

940284-18-42-(Methylthio)-5-(4,...
化合物问答

什么是苏丹红IV氘代物 标准品(CAS号:1014689-18-9)?

苏丹红IV氘代物 标准品是一种含有氘代标记的苏丹红IV化合物,是一种用于化合物分析、结构确证以及代谢研究的标准物质。

1014689-18-91-[(E)-{2-Methyl-4-[...
化合物问答

(+)-2-Amino-6-propionamido-d3-tetrahydrobenzothiazole(CAS号:1217680-69-7)适用哪些法规指南?

该化合物需要遵循《全球化学品统一分类和标签制度》(GHS)中的分类和标签要求,具体分类需依据其毒性和物理化学性质。此外,还需要符合《欧盟化学品注册、评估、授权和...

1217680-69-7(+)-2-Amino-6-propio...
化合物问答

如何储存2-氨基-2-(2-吡啶)乙酸乙酯(CAS号:55243-15-7)?

2-氨基-2-(2-吡啶)乙酸乙酯应储存于阴凉、干燥、通风良好的环境中,避免高温和光照。应使用密封容器储存,并远离易燃物、氧化剂和其他危险化学品。

55243-15-7Ethyl 2-amino-2-(pyr...
化合物问答

3-羟基-4-甲氧基吡啶-2-羧酸(CAS号:210300-09-7)的主要用途是什么?

3-羟基-4-甲氧基吡啶-2-羧酸主要用于合成其他有机化合物,如药物合成、农药合成和染料合成等。此外,它还可用作中间体和试剂,在化学研究领域也有一定的应用。

210300-09-73-Hydroxy-4-methoxy-...

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。