An insight into the organic dye aggregates effect on the spectra and intermolecular electronic coupl

来源 :第十二届全国量子化学会议 | 被引量 : 0次 | 上传用户:hitlic2009
下载到本地 , 更方便阅读
声明 : 本文档内容版权归属内容提供方 , 如果您对本文有版权争议 , 可与客服联系进行内容授权或下架
论文部分内容阅读
  Solar energy,a renewable energy source,is generally considered as the most promising way tosolve the global energy crisis.Since O Regan and Gra tzel announced a high solar energyconversion efficiency(η)above 7%in 1991,1 Dye-sensitized solar cells(DSSCs)have attractedsignificant attention as potential low-cost photovoltaic devices.As one of the most criticalcomponents in DSSCs,dye-sensitizers play a key role in the power conversion efficiency as well asthe device stability,which is responsible for light capturing and the generation of electric charges.2A great deal of promising metal-free dyes3 have been designed to employ in DSSC applications,owing to more merits such as facile structure modification,high extinction coefficients and low costcompared to metal complexes.However,due to the strong attractive force between organicsensitizers,they have a strong tendency to aggregate in solution or at the solid-liquid interfacewhen the sensitizers adsorbed onto a nanocrystalline TiO2 surface,with typical coverage values ofabout one molecule per nm2.4 The consequent electrostatic and noncovalent interactions of dyemolecules with the semiconductor and with adjacent molecules may lead to the formation of anordered assembly of dye aggregates.
其他文献
The adsorption of H2O molecules and O atoms totaly on 11 surfaces of χ-Fe5C2 has been investigated with spin-polarized density functional theory(GGA-PBE)calculations.All the adsorption structures of H
会议
采用ONIOM2(B3LYP/6-31G(d,p):HF/3-21)计算方法研究了全氟辛酸气相热解消除HF的反应历程.计算结果表明,全氟辛酸(C7F15COOH)在气相中的热解反应可以通过六元环反应机理(通道1、2)、五元环反应机理(通道3、4)、直接脱CO、CO2反应机理(通道5、6)平行进行得到产物;其中以五元环反应机理进行反应生成CO和CF3(CF2)5CFO的活化势垒最低,为主反应通道(通
会议
Based on our previous work,[1,2,3,4] the computational study on the detailed mechanism of NHC-catalyzed enantioselective [4+2] annulation of oxidized enals and azodicarboxylates[5](Scheme 1)has been p
会议
The mechanisms of the palladium-catalyzed hydrothiolation of aliphatic and aromatic alkynes with aliphatic and aromatic thiols have been investigated using density functional theory calculations done
会议
Tsuji and co-workers first reported the Cu-catalyzed silacarboxylation of internal alkynes utilizing CO2 and silylborane affording two isomeric silalactone products P1 and P2 with high regioselectivit
会议
Corroles,as the ring-contracted analogues of porphyrins have attracted considerable attentions recently owing to their novel electronic,catalytic,and photoelectronic properties.Herein we systematicall
会议
H2S 约占煤气中含硫气体的90%,这些气体不仅造成环境污染,而且导致后续煤化工过程中催化剂中毒和设备腐蚀,因此煤气中H2S 的脱除引起了广泛关注.氧化铈被誉为第二代高温脱硫剂,且在多次脱硫再生循环中保持良好的脱硫活性[1,2].为了了解氧化铈脱除H2S 的本质,本研究采用量子化学密度泛函理论方法(DFT+U)系统研究了H2S、SH、S 和H 原子在完美和O 空缺CeO2(110)表面的吸附和解离
会议
The water-mediated neutral hydrolysis mechanisms of carbonyl sulfide(OCS)and carbon disulfide(CS2)has been re-examined by using the hybrid supramolecule/continuum models with n = 2-8 explicit water cl
会议
自从1972年日本的藤岛昭教授发现了氧化钛单结晶在光照射的情况下可以把水分解为氧气和氢气[1]以来,光催化技术在有机物的降解、水污染的处理、空气的净化等方面都去得了重大的进展[2].但是,光催化剂在应用方面主要会遇到以下几个问题:1.大多数光催化剂所需的催化条件是紫外光,这在很大程度上限制了光催化剂的应用范围;2.光电子的迁移率比较低,即光催化剂的催化效率较低;3.能否有效的抑制光生电子-空穴对的
会议
Zeolites are crystalline porous materials,which have widespread applications in industry.The synthesis methods,structure and acid properties of zeolites are important factors,which influences the appl
会议