A method to rapidly predict the charge injection rate in dye sensitized solar cells
文献信息
Daniel R. Jones, Alessandro Troisi
A technique to predict the rate of electron transfer between a chromophore and the TiO2 semiconductor surface in dye sensitized solar cells (DSSC) is presented. The rate is computed by partitioning the system into molecular and semiconductor states and computing the retarded Green's function for the system. A number of recently reported organic chromophores are considered and the results are rationalized in terms of the orbital shape and the energy alignment between molecular and semiconductor states. The method is designed to allow a rapid scanning of potential chromophores as the expensive components of the calculation (computing the density of states on the TiO2 surface and the coupling between these states and the molecule) are performed once for all chromophores with similar adsorption chemistry. With this technique it is possible to predict the rate of injection of a new chromophore in a few hours using a desktop computer and routine quantum chemistry packages.
相关文献
Ultrasensitive detection of nucleic acids based on dually enhanced fluorescence polarization
Bin Wang, Dahai Ren, Zheng You, Yaxiaer Yalikun, Yo Tanaka
DOI: 10.1039/C8AN00952J
The use of a quartz crystal microbalance as an analytical tool to monitor particle/surface and particle/particle interactions under dry ambient and pressurized conditions: a study using common inhaler components
M. Bloxham, I. Chianella
DOI: 10.1039/C6AN01572G
Use of β-cyclodextrin-tethered cationic polymer based fluorescence enhancement of pyrene and hybridization chain reaction for the enzyme-free amplified detection of DNA
Bingjie Li, Xiaohai Yang, Kemin Wang, Qing Wang, Jianbo Liu, Jin Huang
DOI: 10.1039/C6AN02269C
Development of a functional point-of-need diagnostic for myeloperoxidase detection to identify neutrophilic bronchitis
Michael G. Wolfe, Qiang Zhang, Christy Hui, Katherine Radford, Parameswaran Nair, John D. Brennan
DOI: 10.1039/C6AN01563H
Creating BHb-imprinted magnetic nanoparticles with multiple binding sites
Yanxia Li, Yiting Chen, Lu Huang, BenYong Lou, Guonan Chen
DOI: 10.1039/C6AN02121B
Metal oxide semiconductor SERS-active substrates by defect engineering
Hao Wu
DOI: 10.1039/C6AN01959E
Rapid capillary mixing experiments for the analysis of hydrophobic membrane complexes directly from aqueous lipid bilayer solutions
John W. Patrick, Breanna Zerfas, Jianmin Gao, David H. Russell
DOI: 10.1039/C6AN02290A
您可能还喜欢
如何储存8-溴-4-羟基-6-(三氟甲氧基)喹啉-3-羧酸乙酯(CAS号:1072944-81-0)?
8-溴-4-羟基-6-(三氟甲氧基)喹啉-3-羧酸乙酯应储存在阴凉、干燥的地方,避免光照和高温。建议使用密封容器进行储存,以防止水分和空气的影响。
2,2-二(2-呋喃基)丙烷(CAS号:17920-88-6)的市场或研究趋势如何?
2,2-二(2-呋喃基)丙烷的研究趋势主要集中在新型材料的开发和应用,如高分子材料、有机光电材料等。市场趋势方面,随着环保要求的提高和新材料的应用,该化合物的需...
如何处理含有螺[呋喃并[3,4-b]吡啶-5(7H),4'-哌啶]-7-酮盐酸盐(CAS号:475152-31-9)的废料?
对于含有螺[呋喃并[3,4-b]吡啶-5(7H),4'-哌啶]-7-酮盐酸盐的废料,应首先进行分类和分离,以减少危险物质的数量。随后,可以考虑通过化学氧化、生物...
Cinnamyl 3-aminobut-2-enoate(CAS号:113898-97-8)安全吗?
Cinnamyl 3-氨基丁-2-烯酸在接触皮肤和眼睛时可能会引起刺激。应避免吸入其粉尘和烟雾。操作时应穿戴适当的个人防护装备,如手套、护目镜和实验室外套。
反式-2-十二碳烯二酸(CAS号:6402-36-4)的市场或研究趋势如何?
反式-2-十二碳烯二酸在医药、材料科学等领域有一定的应用,但其市场相对较小。近年来,由于环保意识的提升,对环境友好型化学品的需求增加,研究倾向于开发更绿色的合成...
什么是(9ci)-1H-苯并咪唑-5-乙酸(CAS号:473895-86-2)?
(9ci)-1H-苯并咪唑-5-乙酸是一种含氮杂环化合物,其化学结构为1H-苯并咪唑-5-乙酸。该化合物具有特定的分子式C8H7NO2,属于有机酸类化合物。
酞菁蓝(CAS号:147-14-8)的主要用途是什么?
酞菁蓝主要用作颜料和染料,广泛应用于塑料、油墨、涂料、纺织品及橡胶工业中。它也用于光敏材料,如太阳能电池和光刻胶。在医疗领域,酞菁蓝因其光敏特性被用于某些光动力...
5-甲基-1,2,3,4-四氢异喹啉(CAS号:123593-99-7)安全吗?
5-甲基-1,2,3,4-四氢异喹啉在使用和储存时需要谨慎处理。它具有一定的毒性,应避免吸入其蒸气或直接接触皮肤和眼睛。操作此化合物时,建议佩戴防护眼镜、实验服...
如何处理含有3',4',5'-三甲氧基苯乙酮(CAS号:1136-86-3)的废料?
含有3',4',5'-三甲氧基苯乙酮的废液应首先确保其是否为危险废物,根据当地法规确定处理方法。通常,这类有机废液可以采用中和反应降低其pH值,然后通过蒸馏或萃...
如何储存KI-7(CAS号:1489263-00-4)?
KI-7应储存在通风良好的干燥环境中,避免光照和高温。建议使用密封容器储存,并保持在阴凉处。储存温度应控制在室温范围内,一般建议不超过25°C。避免与氧化剂接触...
来源期刊
Physical Chemistry Chemical Physics

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.














phosphoryl}methyl 4-methylbenzenesulfonate structure {[3-(Hexadecyloxy)propoxy](hydroxy)phosphoryl}methyl 4-methylbenzenesulfonate structure](https://cnstatic.chemtradehub.com/structs/864/864068-45-1-ba7c.webp)