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透明硫化镍/石墨烯复合对电极用于高效染料敏化太阳能电池

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科学通报 2024年第12期69卷 1641-1651页

作者：曹大鹏钟旭阳张杰于晓慧密保秀南京邮电大学材料科学与工程学院有机电子与信息显示国家重点实验室南京210023

对电极(counter electrode,CE)作为染料敏化太阳能电池(dye-sensitized solar cell,DSSC)的重要组成部分之一,其作用是收集外电路电子和催化还原电解质.硫化镍具有低成本和优异的电催化活性等优点,是Pt的理想替代材料.本文制备的NiS电... 详细信息

对电极(counter electrode,CE)作为染料敏化太阳能电池(dye-sensitized solar cell,DSSC)的重要组成部分之一,其作用是收集外电路电子和催化还原电解质.硫化镍具有低成本和优异的电催化活性等优点,是Pt的理想替代材料.本文制备的NiS电极的透光率可以达到80%以上(600 nm处),从正面(光阳极)照射时,制备的DSSC器件光电转化效率达到7.54%,与Pt对电极的(7.48%)相当.从反面(对电极)照射时,光电转化效率达到3.96%,远高于Pt对电极(0.58%).在硫化镍电极中掺入石墨烯,可以进一步提升DSSC器件的光电转化效率,正面照射达到7.84%,反面照射达到4.59%,是正面照射效率的58.5%.电化学阻抗、循环伏安测试表明NiS对电极具有很小的串联电阻和高的电催化活性,这是其性能优于Pt的主要原因;而高的反面照射光电转化效率主要得益于NiS电极的高透光率.本文提供了一种简单、快捷、低成本的方法来制备透明、高效硫化镍对电极.

关键词：染料敏化太阳能电池对电极硫化镍透明石墨烯

Role of substrate softness in stabilizing surface nanobubbles

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Green Energy & Environment 2020年第3期5卷 374-380页

作者： Changsheng Chen Xianren Zhang dapeng cao State Key Laboratory of Organicinorganic Composites Beijing University of Chemical TechnologyBeijing100029China

The contact line pinning and supersaturation theory for the nanobubble stability has attracted extensive concerns from experimental investigators,and some experimenters argue that the contact line pinning is *** interpret the experimental observations,we have proposed previously through molecular dynamics simulations that the deformation of soft substrates caused by surface nanobubbles may play an important role in stabilizing surface nanobubbles,while yet no quantitative theory is available for explanation of this ***,the detailed mechanism of self-pinning-induced stability of surface nanobubbles is investigated through theoretical *** manipulating substrate softness,we find that the formation of surface nanobubbles may create a deformation ridge nearby their contact lines which leads to the self-pinning *** analysis shows that the formation of nanobubbles on sufficiently rigid substrates or on liquid-liquid interfaces corresponds to a local free energy maximum,while that on the substrates with intermediate softness corresponds to a local ***,the substrate softness could regulate the surface nanobubble *** critical condition for the self-pinning effect is determined based on contact line depinning,and the effect of gas supersaturation is ***,the approximate stability range for the surface nanobubbles is also predicted.

关键词： Surface nanobubble Soft substrate Stability Self-pinning

Porous organic polymer nanotubes as luminescent probe for highly selective and sensitive detection of Fe^(3+)

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Science China Chemistry 2017年第8期60卷 1090-1097页

作者： Meng Wang Lin Guo dapeng cao State Key Laboratory of Organic-Inorganic Composites Beijing University of Chemical TechnologyBeijing 100029China Beijing Advanced Innovation Center for Soft Matter Science and Engineering Beijing University of Chemical TechnologBeLling 100029China

Two porous organic polymer nanotubes(PNT-2 and PNT-3) were synthesized via Ni-catalyzed Yamamoto reaction, using2,4,6-tris-(4-bromo-phenyl)-[1,3,5]-triazine(TBT) as one monomer, and 2,7-dibromopyrene(DBP) or 1,3,6,8-tetrabromopyrene(TBP) as another monomer. The scanning electron microscope(SEM) images show that both PNT-2 and PNT-3 possess clear hollow tube structures. Luminescent measurements indicate that both PNT-2 and PNT-3 can serve as luminescent probe for highly selective and sensitive detection of Fe^(3+) by luminescent quenching effect. Absorption competition quenching(ACQ) mechanism is also proposed to explain luminescent quenching behavior, i.e., the overlap of the UV-spectra between Fe^(3+) and PNTs causes the energy competition, and therefore leads to luminescent quenching. Moreover, both PNT-2 and PNT-3 still show high selectivity and sensitivity for sensing Fe^(3+) in 10% ethanol aqueous solution, which means that the two porous PNTs are promising candidates as luminescent probes for detecting Fe^(3+) in practical applications.

关键词： porous organic polymers polymer nanotubes luminescent sensors adsorption spectrum metal ions

First-principles insight into the entanglements between superionic diffusion and Li/Al antisite in Al-doped Li1+xAlxGe2–x(PO4)3(LAGP)

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Science China(Technological Sciences) 2020年第9期63卷 1787-1794页

作者： JIANG ChangKun LU Xia cao dapeng State Key Laboratory of Organic-Inorganic Composites Beijing University of Chemical TechnologyBeijing100029China School of Materials Sun Yat-sen UniversityGuangzhou510006China

As an ion conductor, the Al-doped Li1+xAlxGe2-x(PO4)3(LAGP) demonstrates the superionic Li diffusion behavior, however,without the convinced verifications. In this context, the density functional theory(DFT) calculations are employed to clarify the structural origin of the fast Li ion migration kinetics in LAGP solid electrolytes. The calculated results show that doping of Al leads to an emerging high-energy 36 f Li site, which plays an important role in promoting the Li diffusion and can largely lower the Li ion diffusion energy barrier. Moreover, the Li/Al antisite defect is investigated firstly, with which the Li ions are excited to occupy a relatively high energy site in LAGP. The obvious local structural distortion by Li/Al antisite results in the coordination change upon Li diffusion(lattice field distortion), which facilitates the Li diffusion significantly and is probably the main reason to account for the superionic diffusion phenomenon. Therefore, the occupation of Li at high-energy sites should be an effective method to establish the fast Li diffusion, which implies a rewarding avenue to build better Li-ion batteries.

关键词： Li1+xAlxGe2–x(PO4)3(LAGP) Li/Al antisite superionic conductor first-principles calculations Li ion batteries

Modeling of highly efficient drug delivery system induced by self-assembly of nanocarriers: A density functional study

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Science China Chemistry 2013年第2期56卷 249-255页

作者： JIANG Jian cao dapeng Division of Molecular and Materials Simulation State Key Lab of Organic-Inorganic Composites Beijing University of Chemical Technology

Owing to the importance of drug delivery in cancer or other diseases' therapy, the targeted drug delivery (TDD) system has been attracting enormous interest. Herein, we model the TDD system and design a novel rod-like nanocarrier by using the coarse grained model-based density functional theory, which combines a modified fundamental measure theory for the excluded-volume effects, Wertheim's first-order thermodynamics perturbation theory for the chain connectivity and the mean field approximation for van der Waals attraction. For comparison, the monomer nanocarrier TDD system and the no nanocarrier one are also investigated. The results indicate that the drug delivery capacity of rod-like nanocarriers is about 62 times that of the no nanocarrier one, and about 6 times that of the monomer nanocarriers. The reason is that the rod-like nanocarriers would self-assemble into the smectic phase perpendicular to the membrane surface. It is the self-assembly of the rod-like nanocarriers that yields the driving force for the targeted delivery of drugs inside the cell membrane. By contrast, the conventional monomer nanocarrier drug delivery system lacks the driving force to deliver the drugs into the cell membrane. In short, the novel rod-like nanocarrier TDD system may improve the drug delivery efficiency. Although the model in this work is simple, it is expected that the system may provide a new perspective for cancer targeted therapy.

关键词： interface polymers microstructure statistical thermodynamics self-assembly targeted drug delivery

Displacement of shale gas confined in illite shale by flue gas: A molecular simulation study

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Chinese Journal of Chemical Engineering 2021年第1期34卷 295-303页

作者： Tong Tao Shitao Wang Yixin Qu dapeng cao State Key Laboratory of Organic-Inorganic Composites Beijing University of Chemical TechnologyBeijing 100029China

The shale gas is an unconventional supplementary energy to traditional fossil energy,and is stored in layered rocks with low permeability and porosity,which leads to the difficulty for exploration of shale ***,using CO_(2) gas to displace shale gas has become an important *** this work,we use molecular simulations to study the displacement of shale gas by flue gas rather than CO_(2),in which flue gas is modeled as a binary mixture of CO_(2) and N_(2) and the shale model is represented by inorganic Illite and organic ***_(4) is used as a shale gas *** to the pure CO_(2),flue gas is easily available and the cost of displacement by flue gas would become *** indicate that the pore size of shale is an important factor in the process of displacing shale gas and simultaneously sequestrating flue gas,while the flue gas N_(2)-CO_(2) ratio shows a small effect on the process of CH_(4) displacement,because the high partial pressure of flue gas is the main driving force for displacement of shale ***,the geological condition also has a significant effect on the process of CH_(4) displacement by flue ***,we suggest that the burial depth of 1 km is suitable operation condition for shale gas *** is expected that this work provides a useful guidance for exploitation of shale gas and sequestration of greenhouse gas.

关键词： Displacement of shale gas Flue gas Illite shale Organic matter Molecular simulation

Nitrogen-doped graphene as an excellent candidate for selective gas sensing

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Science China Chemistry 2014年第6期57卷 911-917页

作者： MA CongCong SHAO XiaoHong cao dapeng Division of Molecular and Materials Simulation State Key Laboratory of Organic-Inorganic CompositesBeijing University of Chemical Technology College of Science Beijing University of Chemical Technology

The toxic gases,such as CO and NO,are highly dangerous to human health and even cause the death of person and animals in a tiny ***,it is very necessary to develop the toxic gas sensors that can instantly monitor these *** this work,we have used the first-principles calculations to investigate adsorption of gases on defective graphene nanosheets to seek a suitable material for CO *** indicates that the vancancy graphene can not selectivly sense CO from air,because O2 in air would disturb the sensing signals of graphene for CO,while the nitrogen-doped graphene is an excellent candidate for selectivly sensing CO from air,because only CO can be chemisorbed on the pyridinic-like N-doped graphene accompanying with a large charge transfer,which can serve as a useful electronic signal for CO *** in the environment with NO,the N-doped graphene can also detect CO ***,the N-doped graphene is an excellent material for selectively sensing CO,which provides useful information for the design and fabrication of the CO sensors.

关键词： first-principles calculation sensor design chemisorption charge transfer

In celebration of the 80th birthday of Professor Wenchuan Wang

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Green Energy & Environment 2020年第3期5卷 247-248页

作者： dapeng cao Jianzhong Wu Daojian Cheng Beijing University of Chemical Technology China jwu@engr.ucr.edu

It is our great pleasure to publish this special issue of "Molecular Thermodynamics for Green Engineering" in honor of Professor Wenchuan Wang on the occasion of his 80th birthday.

关键词： birthday honor pleasure

Fabrication of Cr-doped SrTiO3/Ti-dopedα-Fe_(2)O_(3) photoanodes with enhanced photoelectrochemical properties

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Journal of Materials Science & Technology 2020年第21期56卷 189-195页

作者： dapeng cao Jingbo Zhang Anchen Wang Xiaohui Yu Baoxiu Mi Key Laboratory for Organic Electronics&Information Displays(KLOEID) Jiangsu Engineering Centre for Plate Displays&Solid State Lightingand Institute of Advanced Materials(IAM)Nanjing University of Posts&TelecommunicationsNanjing 210023China Key Laboratory of Flexible Electronics Jiangsu National Synergetic Innovation Center for Advanced Materials(SICAM)School of Material Science and EngineeringNanjing University of Posts&TelecommunicationsNanjing 210023China

Cr-doped Sr TiO_(3)/Ti-dopedα-Fe_(2)O_(3) heterojunction has been constructed by an ingenious way,*** segregation titanium oxide on the surface of the Ti-dopedα-Fe_(2)O_(3) electrode to in situ prepare Cr-doped SrTiO_(3).After construction of the heterojunction,the photocurrent onset potential for water oxidation on a Ti4+dopedα-Fe_(2)O_(3) cathodically shifts by about 100 ***,the cathodic shift of the onset potential can be preserved well even after a long time *** results indicate the effectiveness and credibility of the fabricated *** order to make clear the reason for the onset potential shift,the asprepared Ti-dopedα-Fe_(2)O_(3) and Cr-doped SrTiO_(3)/Ti-dopedα-Fe_(2)O_(3) samples were investigated by X-ray photoelectron spectroscopy,electrochemical impedance spectroscopy,X-ray diffraction spectroscopy,*** on the experimental evidences,it is proposed that cathodic shift of the onset potential is mainly due to the enhanced charge separation at the photoanode *** strategy can offer a reference to construct heterojunction on other films especially for those with surface segregation.

关键词： Photoelectrochemical Water splitting α-Fe_(2)O_(3) Cr-doped SrTiO_(3) Heterojunction Charge separation