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- Author:
- Chen, De-Li; Wu, Shengnan; Yang, Pengyong; He, Sihui; Dou, Li; Wang, Fang-Fang
- Source:
- The Journal of Physical Chemistry C 2017 v.121 no.16 pp. 8857-8863
- ISSN:
- 1932-7455
- Subject:
- chemical structure; coordination polymers; deformation; encapsulation; energy; molecular dynamics; simulation models; thermodynamics
- Abstract:
- ... The thermodynamically stable metal organic framework UiO-66-NH₂ has experimentally been demonstrated as an ideal platform to isolate metal clusters within its nanocages; however, the electronic structures and the dynamics of the encapsulated metal clusters are still unclear. Ab initio molecular dynamics simulations combined with density functional theory-based methods were employed to search the s ...
- DOI:
- 10.1021/acs.jpcc.7b00957
-
http://dx.doi.org/10.1021%2Facs.jpcc.7b00957
- Author:
- Raevskaya, Alexandra; Lesnyak, Vladimir; Haubold, Danny; Dzhagan, Volodymyr; Stroyuk, Oleksandr; Gaponik, Nikolai; Zahn, Dietrich R. T.; Eychmüller, Alexander
- Source:
- The Journal of Physical Chemistry C 2017 v.121 no.16 pp. 9032-9042
- ISSN:
- 1932-7455
- Subject:
- X-ray photoelectron spectroscopy; absorption; chemical composition; color; energy; gold; photoluminescence; quantum dots; zinc sulfide
- Abstract:
- ... A size-selected series of water-soluble luminescent Ag–In–S (AIS) and core/shell AIS/ZnS quantum dots (QDs) were produced by a precipitation technique. Up to 10–11 fractions of size-selected AIS (AIS/ZnS) QDs emitting in a broad color range from deep-red to bluish-green were isolated with the photoluminescence (PL) quantum yield reaching 47% for intermediate fractions. The size of the isolated AIS ...
- DOI:
- 10.1021/acs.jpcc.7b00849
-
http://dx.doi.org/10.1021%2Facs.jpcc.7b00849
- Author:
- Sharp, Conor
H.; Abelard, Joshua; Plonka, Anna M.; Guo, Weiwei; Hill, Craig L.; Morris, John R.
- Source:
- The Journal of Physical Chemistry C 2017 v.121 no.16 pp. 8902-8906
- ISSN:
- 1932-7455
- Subject:
- activation energy; adsorption; binding sites; butanes; catalytic activity; coordination polymers; diffusivity; dissociation; hydrogen bonding; infrared spectroscopy; models; moieties; temperature
- Abstract:
- ... Hydrocarbon diffusion and binding within porous molecular networks are critical to catalysis, separations, and purification technologies. Fundamental insight into n-butane uptake and mobility within a new class of materials for separations, metal–organic frameworks (MOFs), has been gained through in situ infrared spectroscopy. These ultrahigh vacuum (UHV) based measurements revealed that adsorptio ...
- DOI:
- 10.1021/acs.jpcc.7b01351
-
http://dx.doi.org/10.1021%2Facs.jpcc.7b01351
- Author:
- Li, Nengquan; Fan, Zhaokang; Fang, Yayun; Li, Le; Quan, Yiwu; Chen, Qingmin; Ye, Shanghui; Fan, Quli; Huang, Wei
- Source:
- The Journal of Physical Chemistry C 2017 v.121 no.16 pp. 8692-8702
- ISSN:
- 1932-7455
- Subject:
- alkanes; electric power; fluorenes; light emitting diodes; phenolic compounds; phosphorescence; physical chemistry
- Abstract:
- ... The use of mixed hosts has been demonstrated to be an effective way to improve the efficiency of phosphorescent organic light-emitting diodes (PhOLEDs). In this study, a macrospirocyclic oligomer (Cz-F)₄ based on carbazole and fluorene is synthesized as a solution-processable matrix host material for blue PhOLEDs. The oligomer exhibits a high triplet level, good film-forming ability, solution proc ...
- DOI:
- 10.1021/acs.jpcc.6b11920
-
http://dx.doi.org/10.1021%2Facs.jpcc.6b11920
- Author:
- Liu, Yi-Chen; Chen, Yu-Chen; Hsieh, Yi-Ting; Sun, I-Wen
- Source:
- The Journal of Physical Chemistry C 2017 v.121 no.16 pp. 8907-8913
- ISSN:
- 1932-7455
- Subject:
- adsorption; cations; desorption; electrochemistry; electrodes; indium; ionic liquids; temperature
- Abstract:
- ... Ionic liquids (ILs) are widely used for electrochemical studies. However, electrochemical reactions taking place in ILs could be complicated by the interfacial IL ion layers at the electrode/IL interface. In this work, such complications are revealed via the electrochemical study of indium(III)/indium redox couple in the 1-butyl-1- methylpyrrolidinium dicyanamide ([BMP]⁺[DCA]⁻) IL. Anomalous volta ...
- DOI:
- 10.1021/acs.jpcc.7b01375
-
http://dx.doi.org/10.1021%2Facs.jpcc.7b01375
- Author:
- Lapointe, François; Rousseau, Bruno; Aymong, Vincent; Nguyen, Minh; Biron, Maxime; Gaufrès, Etienne; Choubak, Saman; Han, Zheng; Bouchiat, Vincent; Desjardins, Patrick; Côté, Michel; Martel, Richard
- Source:
- The Journal of Physical Chemistry C 2017 v.121 no.16 pp. 9053-9062
- ISSN:
- 1932-7455
- Subject:
- data analysis; graphene; mathematical models; microscopy; moieties
- Abstract:
- ... We report anomalous antiresonances in the infrared spectra of doped and disordered single layer graphene. Measurements in both reflection microscopy and transmission configurations of samples grafted with halogenophenyl moieties are presented. Asymmetric transparency windows at energies corresponding to phonon modes near the Γ and K points are observed, in contrast to the featureless spectrum of p ...
- DOI:
- 10.1021/acs.jpcc.7b01386
-
http://dx.doi.org/10.1021%2Facs.jpcc.7b01386
- Author:
- Peddapuram, Adithya; Cheema, Hammad; Adams, Rebecca E.; Schmehl, Russell H.; Delcamp, Jared H.
- Source:
- The Journal of Physical Chemistry C 2017 v.121 no.16 pp. 8770-8780
- ISSN:
- 1932-7455
- Subject:
- absorption; irradiation; photostability; photovoltaic cells; pyrazines; spectroscopy
- Abstract:
- ... A novel organic sensitizer (AP3) with dual donors and dual anchor-acceptors based on an electron deficient thieno[3,4-b]pyrazine (TPz) π-bridge was synthesized, which shows an impressively high Jₛc of 17.6 mA/cm² when cosensitized with D35 (12.4 mA/cm² as a single dye). Device power conversion efficiencies were observed at 7.5% under full sun intensity and in excess of 10% under reduced sun intens ...
- DOI:
- 10.1021/acs.jpcc.7b01621
-
http://dx.doi.org/10.1021%2Facs.jpcc.7b01621
- Author:
- Click, Kevin
A.; Schockman, Bradley M.; Dilenschneider, Justin T.; McCulloch, William D.; Garrett, Benjamin R.; Yu, Yongze; He, Mingfu; Curtze, Allison E.; Wu, Yiying
- Source:
- The Journal of Physical Chemistry C 2017 v.121 no.16 pp. 8787-8795
- ISSN:
- 1932-7455
- Subject:
- cathodes; cost effectiveness; electric current; electrolytes; energy conversion; hydrophobicity; iodides; iodine; metals; nickel oxide; pH; photovoltaic cells; physical chemistry; semiconductors; solar energy; solvents
- Abstract:
- ... Dye-sensitized solar cells (DSSCs) are of broad interest for both solar energy conversion and storage. Furthermore, utilizing water as the electrolyte solvent makes this already cost-effective system even more practical and environmentally friendly, although using water as the electrolyte solvent introduces new issues such as dye anchor instability and semiconductor degradation. Herein, a bilayer ...
- DOI:
- 10.1021/acs.jpcc.7b01911
-
http://dx.doi.org/10.1021%2Facs.jpcc.7b01911
- Author:
- García, Andrés; Evans, James W.
- Source:
- The Journal of Physical Chemistry C 2017 v.121 no.16 pp. 8873-8888
- ISSN:
- 1932-7455
- Subject:
- Markov chain; Monte Carlo method; adsorption; desorption; diffusivity; models; nanopores
- Abstract:
- ... We consider a variety of diffusion-mediated processes occurring within linear nanopores, but which involve coupling to an equilibrated external fluid through adsorption and desorption. By determining adsorption and desorption rates through a set of tailored simulations, and by exploiting a spatial Markov property of the models, we develop a formulation for performing efficient pore-only simulation ...
- DOI:
- 10.1021/acs.jpcc.7b01273
-
http://dx.doi.org/10.1021%2Facs.jpcc.7b01273
- Author:
- Luo, Hongde; Bos, Adrie J. J.; Dorenbos, Pieter
- Source:
- The Journal of Physical Chemistry C 2017 v.121 no.16 pp. 8760-8769
- ISSN:
- 1932-7455
- Subject:
- cerium; electrons; europium; physical chemistry; praseodymium; terbium; titanium
- Abstract:
- ... Two different charge carrier trapping processes have been investigated in RE₂O₂S:Ln³⁺ (RE = La, Gd, Y, and Lu; Ln = Ce, Pr, and Tb) and RE₂O₂S:M (M = Ti⁴⁺ and Eu³⁺). Cerium, praseodymium and terbium act as recombination centers and hole trapping centers while host intrinsic defects provide the electron trap. The captured electrons released from the intrinsic defects recombine at Ce⁴⁺, Pr⁴⁺, or Tb⁴ ...
- DOI:
- 10.1021/acs.jpcc.7b01577
- PubMed:
- 28479942
- PubMed Central:
- PMC5413963
-
http://dx.doi.org/10.1021%2Facs.jpcc.7b01577
- Author:
- Chierotti, Michele R.; Amin, Muhamed; Hassan, Youssef S.; Haikal, Rana R.; Garino, Claudio; Alkordi, Mohamed H.
- Source:
- The Journal of Physical Chemistry C 2017 v.121 no.16 pp. 8850-8856
- ISSN:
- 1932-7455
- Subject:
- adsorption; binding sites; carbon; carbon dioxide; models; nuclear magnetic resonance spectroscopy; polymers; porous media; pyridines; spectral analysis; stable isotopes
- Abstract:
- ... We report on utilization of 1D and 2D ¹³C cross-polarization magic angle spinning (CPMAS) and MAS solid-state NMR spectroscopy in probing the binding sites and dynamical processes of ¹³C-enriched CO₂ inside the pores of a pyridine-containing porous organic polymer (POP). Our findings from the spectroscopic measurements conducted on the evacuated sample and on the sample dosed with 800 mbar ¹³CO₂ i ...
- DOI:
- 10.1021/acs.jpcc.7b00660
-
http://dx.doi.org/10.1021%2Facs.jpcc.7b00660
- Author:
- Sun, Jinhuan; Zhang, Caihong; Yuan, Zaiwu; Ji, Xingxiang; Fu, Yingjuan; Li, Hongguang; Qin, Menghua
- Source:
- The Journal of Physical Chemistry C 2017 v.121 no.16 pp. 8976-8981
- ISSN:
- 1932-7455
- Subject:
- carbon nanotubes; cellulose; composite materials; electrical resistance; evaporation; films (materials); light microscopy; liquid crystals; nanocrystals; oxidation; scanning electron microscopy; solvents; wavelengths
- Abstract:
- ... Composite films with oxidized carbon nanotubes (o-CNTs) incorporated in the chiral nematic liquid crystals (CNLCs) formed by cellulose nanocrystals (CNCs) were fabricated for the first time. Induced by solvent evaporation, the isotropic aqueous dispersion containing o-CNTs and CNCs gradually forms lyotropic CNLCs, and the framework of the CNLCs can be retained in the final solid films, confirmed b ...
- DOI:
- 10.1021/acs.jpcc.7b01528
-
http://dx.doi.org/10.1021%2Facs.jpcc.7b01528
- Author:
- Li, Zhiqi; Liu, Chunyu; Zhang, Zhihui; Zhang, Xinyuan; Guo, Wenbin; Ruan, Shengping; Zhang, Liu; Long, Yongbing
- Source:
- The Journal of Physical Chemistry C 2017 v.121 no.16 pp. 8722-8730
- ISSN:
- 1932-7455
- Subject:
- electric power; electron transfer; fullerene; photovoltaic cells; physical chemistry; polymers; probability; spectral analysis
- Abstract:
- ... There are two critical strategies to achieve the high photoelectric conversion efficiency of polymer photovoltaic cells: broadening the light absorption spectra of the active layer and efficiently splitting photogenerated excitons with a low probability of recombination. Herein, we demonstrate the improved light trapping and reduced photogenerated exciton recombination probability of the inverted ...
- DOI:
- 10.1021/acs.jpcc.7b00412
-
http://dx.doi.org/10.1021%2Facs.jpcc.7b00412
- Author:
- Chanu, Inakhunbi; Krishnamurthi, Pattabiraman; Manoharan, Periakaruppan
T.
- Source:
- The Journal of Physical Chemistry C 2017 v.121 no.16 pp. 9077-9088
- ISSN:
- 1932-7455
- Subject:
- X-ray photoelectron spectroscopy; cell lines; combustion; cytotoxicity; energy-dispersive X-ray analysis; gold; hydrogen; nanocomposites; nanospheres; oxygen; photocatalysis; physical chemistry; semiconductors; silver; zinc oxide
- Abstract:
- ... Four different nanocomposites of AuAgZnO with differing compositions of silver and gold were made by solution combustion method where the EDAX analysis gave the exact composition. Nanocomposites were formed as nanospheres. The composites contained bimetallic AuAg particles on the surface of ZnO semiconductor, the interface being silver. The deconvoluted UV–DRS spectra revealed the presence of two ...
- DOI:
- 10.1021/acs.jpcc.7b02232
-
http://dx.doi.org/10.1021%2Facs.jpcc.7b02232
- Author:
- Yang, Nan; Orgiani, Pasquale; Di Bartolomeo, Elisabetta; Foglietti, Vittorio; Torelli, Piero; Ievlev, Anton V.; Rossi, Giorgio; Licoccia, Silvia; Balestrino, Giuseppe; Kalinin, Sergei V.; Aruta, Carmela
- Source:
- The Journal of Physical Chemistry C 2017 v.121 no.16 pp. 8841-8849
- ISSN:
- 1932-7455
- Subject:
- activation energy; cations; ceric oxide; cerium; chemical reduction; films (materials); lanthanum; oxidation; physical chemistry; spectroscopy
- Abstract:
- ... The role of trivalent rare-earth dopants on the cerium oxidation state has been systematically studied by in situ photoemission spectroscopy with synchrotron radiation for 10 mol % rare-earth doped epitaxial ceria films. It was found that dopant rare-earths with smaller ionic radius foster the formation of Ce³⁺ by releasing the stress strength induced by the cation substitution. With a decrease of ...
- DOI:
- 10.1021/acs.jpcc.7b00386
-
http://dx.doi.org/10.1021%2Facs.jpcc.7b00386
- Author:
- Tu, Siyu; Rioux, David; Perreault, Josée; Brouard, Danny; Meunier, Michel
- Source:
- The Journal of Physical Chemistry C 2017 v.121 no.16 pp. 8944-8951
- ISSN:
- 1932-7455
- Subject:
- alloys; color; fluorescence; image analysis; nanoparticles; physical chemistry; silica
- Abstract:
- ... Gold–silver alloy core silica shell nanoparticles (Au/Ag@SiO₂ NPs) with fully accordable photophysical properties were developed and used as contrast agent for multiplexed cell-imaging applications. Using a seed growth strategy, these nanoparticular labels can be designed to suit specific experimental needs and be clearly identified based on their distinctive combination of scattering and fluoresc ...
- DOI:
- 10.1021/acs.jpcc.6b11954
-
http://dx.doi.org/10.1021%2Facs.jpcc.6b11954
- Author:
- Setvin, Martin; Hulva, Jan; Wang, Honghong; Simschitz, Thomas; Schmid, Michael; Parkinson, Gareth S.; Di Valentin, Cristiana; Selloni, Annabella; Diebold, Ulrike
- Source:
- The Journal of Physical Chemistry C 2017 v.121 no.16 pp. 8914-8922
- ISSN:
- 1932-7455
- Subject:
- X-ray photoelectron spectroscopy; adsorption; ambient temperature; annealing; atomic force microscopy; desorption; energy; formaldehyde; oxygen; scanning tunneling microscopy; titanium dioxide
- Abstract:
- ... Formaldehyde (CH₂O) adsorption on the anatase TiO₂(101) surface was studied with a combination of experimental and theoretical methods. Scanning tunneling microscopy, noncontact atomic force microscopy, temperature-programmed desorption, and X-ray photoelectron spectroscopy were employed on the experimental side. Density functional theory was used to calculate formaldehyde adsorption configuration ...
- DOI:
- 10.1021/acs.jpcc.7b01434
-
http://dx.doi.org/10.1021%2Facs.jpcc.7b01434
- Author:
- Zhang, Yu-song; Chen, Wei-kang; Lin, Zhe; Jiang, Deyao; Li, Sheng; George, Thomas F.
- Source:
- The Journal of Physical Chemistry C 2017 v.121 no.16 pp. 8731-8737
- ISSN:
- 1932-7455
- Subject:
- annealing; data analysis; energy; physical chemistry; polymers
- Abstract:
- ... With an optical pulse focusing on a typical semiconducting conjugated polymer, PPV, the resultant electron transition induces an oscillation of the band gap. The gap varies with a period of 50 fs and acts like a comb, filtering the original optical pulse to become an effective light pulse that has a period of 50 fs as well. The effective optical pulse thereby localizes the electron in the first 50 ...
- DOI:
- 10.1021/acs.jpcc.7b00863
-
http://dx.doi.org/10.1021%2Facs.jpcc.7b00863
- Author:
- Kumar, Sandeep; Dhilip Kumar, T. J.
- Source:
- The Journal of Physical Chemistry C 2017 v.121 no.16 pp. 8703-8710
- ISSN:
- 1932-7455
- Subject:
- Lewis acids; benzene; dissociation; electrons; energy; hardness; hydrogen; lithium; moieties; molecular dynamics; renewable energy sources; simulation models; titanium
- Abstract:
- ... Hydrogen is the most promising candidate for a sustainable energy source in the transport sector. However, the storage of hydrogen is a major problem. Calix[4]arene (CX) is functionalized with Ti and Li metals on the delocalized π electrons of benzene rings, and the metal-functionalized system is studied for hydrogen storage efficiency by applying density functional theory using the M06 hybrid fun ...
- DOI:
- 10.1021/acs.jpcc.6b12306
-
http://dx.doi.org/10.1021%2Facs.jpcc.6b12306
- Author:
- Bondue, C. J.; Bawol, P. P.; Abd-El-Latif, A. A.; Reinsberg, P.; Baltruschat, H.
- Source:
- The Journal of Physical Chemistry C 2017 v.121 no.16 pp. 8864-8872
- ISSN:
- 1932-7455
- Subject:
- additives; chemical reduction; electrochemistry; electrolytes; electron transfer; lithium; mass spectrometry; oxygen; physical chemistry; solvents
- Abstract:
- ... In the present study, we employ differential electrochemical mass spectroscopy (DEMS) to investigate how additives to lithium containing organic electrolytes influence the mechanism of electrochemical oxygen reduction reaction. We find that some additives favor the formation of superoxide over the formation of lithium peroxide. We have tried to relate the influence of the additive on superoxide fo ...
- DOI:
- 10.1021/acs.jpcc.7b01129
-
http://dx.doi.org/10.1021%2Facs.jpcc.7b01129