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1. Ab Initio Molecular Dynamic Simulations on Pd Clusters Confined in UiO-66-NH2

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

2. A Fine Size Selection of Brightly Luminescent Water-Soluble Ag–In–S and Ag–In–S/ZnS Quantum Dots

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

3. Alkane–OH Hydrogen Bond Formation and Diffusion Energetics of n-Butane within UiO-66

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

4. A Macrospirocyclic Carbazole–Fluorene Oligomer as a Solution-Processable Matrix Host Material for Blue Phosphorescent Organic Light-Emitting Diodes with Low Turn-On Voltage and Efficiency Roll-Off

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

5. Anomalous Voltammetric Behavior Observed for Electrodeposition of Indium in the 1-Butyl-1-methylpyrrolidinium Dicyanamide Ionic Liquid. A Result of the Ionic Liquid Cation Adsorption

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

6. Antiresonances in the Mid-Infrared Vibrational Spectrum of Functionalized Graphene

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

7. A Stable Panchromatic Green Dual Acceptor, Dual Donor Organic Dye for Dye-Sensitized Solar Cells

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

8. Bilayer Dye Protected Aqueous Photocathodes for Tandem Dye-Sensitized Solar Cells

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

9. Boundary Conditions for Diffusion-Mediated Processes within Linear Nanopores: Exact Treatment of Coupling to an Equilibrated External Fluid

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

10. Charge Carrier Trapping Processes in RE2O2S (RE = La, Gd, Y, and Lu)

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

11. Combined Solid-State NMR and Computational Approach for Probing the CO2 Binding Sites in a Porous-Organic Polymer

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

12. Composite Films with Ordered Carbon Nanotubes and Cellulose Nanocrystals

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

13. Dual Roles of the Fullerene Interlayer on Light Harvesting and Electron Transfer for Highly Efficient Polymer Solar Cells

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

14. Effect of Silver on Plasmonic, Photocatalytic, and Cytotoxicity of Gold in AuAgZnO Nanocomposites

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

15. Effects of Dopant Ionic Radius on Cerium Reduction in Epitaxial Cerium Oxide Thin Films

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

16. Fluorescence and Scattering Dual-Mode Multiplexed Imaging with Gold–Silver Alloy Core Silica Shell Nanoparticles

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

17. Formaldehyde Adsorption on the Anatase TiO2(101) Surface: Experimental and Theoretical Investigation

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

18. Formation of Hot Excitons, Annealing, and Relaxation in Conjugated Polymers under an External Optical Pulse

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

19. Fundamental Study of Reversible Hydrogen Storage in Titanium- and Lithium-Functionalized Calix[4]arene

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

20. Gaining Control over the Mechanism of Oxygen Reduction in Organic Electrolytes: The Effect of Solvent Properties

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