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You searched for: Journal Journal of physical chemistry Remove constraint Journal: Journal of physical chemistry Publication Year 2019 Remove constraint Publication Year: 2019 Source 2019 v.123 no.11 Remove constraint Source: 2019 v.123 no.11 Subject energy Remove constraint Subject: energy
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1. Pressure-Induced Emission Enhancement and Piezochromism of Triphenylethylene

Author:
Li, Nan; Gu, Yarong; Chen, Yaping; Zhang, Long; Zeng, Qingxin; Geng, Ting; Wu, Lianwei; Jiang, Lina; Xiao, Guanjun; Wang, Kai; Zou, Bo
Source:
Journal of physical chemistry 2019 v.123 no.11 pp. 6763-6767
ISSN:
1932-7455
Subject:
X-ray diffraction; energy; fluorescence; fluorescent dyes; hydrogen bonding; infrared spectroscopy
Abstract:
... Pressure-induced emission enhancement (PIEE) is a new phenomenon that has attracted widespread attention in the past few years for improving the solid-state emission efficiency of fluorophores. However, a thorny issue still remains in the study of PIEE. Thus, it is urgent and important to discover and design more PIEE systems for further enhancing the efficiency. In this paper, we found that triph ...
DOI:
10.1021/acs.jpcc.9b00670

2. Random Energy Barrier Model for AC Electrode Conductivity

Author:
Batalioto, F.; Figueiredo Neto, A. M.; Barbero, G.
Source:
Journal of physical chemistry 2019 v.123 no.11 pp. 6650-6654
ISSN:
1932-7455
Subject:
electric field; electric impedance; electrodes; energy; gold; models; physical chemistry; potassium chloride; prediction
Abstract:
... We investigate the electric response of an electrolytic cell of water and KCl, limited by gold electrodes, to derive information on the role of the electrodes in the spectra of the real and imaginary parts of the electric impedance of the cell. Our experimental data can be interpreted by means of the Poisson–Nernst–Planck model with Ohmic boundary conditions for the electrodes, where the surface c ...
DOI:
10.1021/acs.jpcc.9b00294

3. Role of Graphene Edges in the Electron Transfer Kinetics: Insight from Theory and Molecular Modeling

Author:
Pavlov, Sergey V.; Nazmutdinov, Renat R.; Fedorov, Maxim V.; Kislenko, Sergey A.
Source:
Journal of physical chemistry 2019 v.123 no.11 pp. 6627-6634
ISSN:
1932-7455
Subject:
acetonitrile; density functional theory; electrochemistry; electrodes; electron transfer; energy; graphene; molecular dynamics; molecular models; oxygen; quantum mechanics; simulation models
Abstract:
... Since the discovery of graphene, this material is in the focus of intensive research in the field of electrochemical energy storage devices. Numerous experimental works demonstrate, however, contradictory results on the electron transfer kinetics at a graphene electrode, in particular, on electrocatalytic properties of graphene edges. In this work, we explore the spatially resolved electrochemistr ...
DOI:
10.1021/acs.jpcc.8b12531

4. Cooperative Transport in a Multi-Particle, Multi-Dimensional Flashing Ratchet

Author:
Kedem, Ofer; Weiss, Emily A.
Source:
Journal of physical chemistry 2019 v.123 no.11 pp. 6913-6921
ISSN:
1932-7455
Subject:
energy; microparticles; physical chemistry
Abstract:
... Random and undirected forces are rectified in biological and synthetic systems using ratcheting mechanisms, which employ periodic asymmetric potentials and nonequilibrium conditions to produce useful transport. The density of motors or transported particles is known to strongly affect the nature and efficacy of transport in biological systems, as well as in synthetic ratchets and active swimmer sy ...
DOI:
10.1021/acs.jpcc.9b00344

5. Interaction of Localized Surface Plasmons of a Silver Nanosphere Dimer Embedded in a Uniform Medium: Scanning Transmission Electron Microscopy Electron Energy-Loss Spectroscopy and Discrete Dipole Approximation Simulation

Author:
Sakaguchi, Norihito; Matsumoto, Shuji; Kunisada, Yuji; Ueda, Mikito
Source:
Journal of physical chemistry 2019 v.123 no.11 pp. 6735-6744
ISSN:
1932-7455
Subject:
electric field; energy; glass; nanosilver; nanospheres; physical chemistry; silicates; silver; spectroscopy; surface plasmon resonance; transmission electron microscopy
Abstract:
... Localized surface plasmon resonance (LSPR) in a silver (Ag) nanosphere dimer embedded in silicate glass was investigated using scanning transmission electron microscopy electron energy-loss spectroscopy (STEM–EELS). Passing the electron probe near the Ag nanospheres excited the LSPR in the multipole as well as the dipole. STEM–EELS analysis of the Ag dimer indicated that some LSPR coupling modes a ...
DOI:
10.1021/acs.jpcc.8b11434

6. The Role of Disjoining Pressure and Thermal Activation in the Invasion of Droplets into Nanopores

Author:
Fang, Chao; Kang, Qinjun; Qiao, Rui
Source:
Journal of physical chemistry 2019 v.123 no.11 pp. 6905-6912
ISSN:
1932-7455
Subject:
Gibbs free energy; droplets; drying; energy; hydrodynamics; models; nanopores; oils; permeability; porosity; rocks
Abstract:
... Multiphase transport at a nanoscale level plays a key role in applications including drying of nanoporous materials and gas/oil recovery from low permeability rocks. A frequently encountered scenario in multiphase transport is the presence of droplets near nanopores. Whether droplets invade the nanopores or become trapped at their entrance greatly affects the operation of engineered systems. Here ...
DOI:
10.1021/acs.jpcc.9b00287

7. Effects of Fluorination on Exciton Binding Energy and Charge Transport of π-Conjugated Donor Polymers and the ITIC Molecular Acceptor: A Theoretical Study

Author:
Benatto, Leandro; Koehler, Marlus
Source:
Journal of physical chemistry 2019 v.123 no.11 pp. 6395-6406
ISSN:
1932-7455
Subject:
absorption; chemical structure; energy; fluorine; polymers; semiconductors
Abstract:
... The intelligent addition of fluorine atoms in the chemical structure of conjugated polymers has been a popular approach to improve the efficiency of organic photovoltaic (OPV) devices. Recently, this strategy has been extended to nonfullerene acceptor (A) molecules in the best-performing bulk heterojunction (BHJ) devices. Yet, many details involved in the role of fluorination to enhance the photov ...
DOI:
10.1021/acs.jpcc.8b12261

8. High-Coverage CO Adsorption and Dissociation on Ir(111), Ir(100), and Ir(110) from Computations

Author:
Liu, Chunli; Zhu, Ling; Ren, Pengju; Wen, Xiaodong; Li, Yong-Wang; Jiao, Haijun
Source:
Journal of physical chemistry 2019 v.123 no.11 pp. 6487-6495
ISSN:
1932-7455
Subject:
adsorption; density functional theory; desorption; dissociation; endothermy; energy; temperature
Abstract:
... CO adsorption on the perfect Ir(111) as well as the unreconstructed Ir(100) and Ir(110) surfaces at different coverages has been computed at the level of periodic density functional theory. General agreement between theory and experiment is found in the top adsorption configuration at low coverage (vibrational frequencies) and adsorption patterns at a given coverage (low-energy electron diffractio ...
DOI:
10.1021/acs.jpcc.8b11307

9. Why Does the Photoluminescence Efficiency Depend on Excitation Energy in Case of a Quantum Dot? A Case Study of CdSe-Based Core/Alloy Shell/Shell Quantum Dots Employing Ultrafast Pump–Probe Spectroscopy and Single Particle Spectroscopy

Author:
Roy, Debjit; Das, Ananya; De, Chayan K.; Mandal, Saptarshi; Bangal, Prakriti Ranjan; Mandal, Prasun K.
Source:
Journal of physical chemistry 2019 v.123 no.11 pp. 6922-6933
ISSN:
1932-7455
Subject:
alloys; case studies; energy; photoluminescence; physical chemistry; quantum dots; spectroscopy
Abstract:
... Core/alloy-shell/shell quantum dots (CASS QDs) have been shown to exhibit excitation energy dependent PL efficiency. The magnitude of the normalized transient population has been shown to increase more than 5-fold with decreasing the excitation energy. For high energy excitation cooling of the exciton (predominantly electron) to band edge is much slower (rise time of ∼526 fs) in comparison to low ...
DOI:
10.1021/acs.jpcc.9b00422

10. Restructuring of MFI Framework Zeolite Models and Their Associated Artifacts in Density Functional Theory Calculations

Author:
Hoffman, Alexander; DeLuca, Mykela; Hibbitts, David
Source:
Journal of physical chemistry 2019 v.123 no.11 pp. 6572-6585
ISSN:
1932-7455
Subject:
Bayesian theory; activation energy; adsorption; annealing; density functional theory; desorption; energy; geometry; models; zeolites
Abstract:
... This study compares and evaluates multiple orthorhombic silicalite MFI framework structures using periodic density functional theory (DFT) calculations implemented with a wide range of exchange–correlation functionals and dispersion-correction schemes. Optimization of the structure available from the International Zeolite Association (IZA) yields only metastable forms, which restructure to arrange ...
DOI:
10.1021/acs.jpcc.8b12230

11. Photoluminescence of a Porous Vycor Glass; Surface-Enhanced Photocatalyzed Conversion of CO₂ to CH₄

Author:
Neuweiler, Robert L.; Look, Edward G.; Vuong, Luat T.; Gafney, Harry D.
Source:
Journal of physical chemistry 2019 v.123 no.11 pp. 6464-6476
ISSN:
1932-7455
Subject:
absorption; carbon dioxide; energy; fluorescence; glass; hydrides; hydrogen; ions; methane; nanopores; photoluminescence; silica; water content
Abstract:
... Removing water from porous Vycor glass resolves the near-IR (NIR) spectrum revealing that the emissivity of nanoporous silicas derives from two energetically distinct silanol, SiOH(H₂O)ₓ, and siloxane, SiOSi(H₂O)y, surface sites. The occurrence of isosbestic points and emission lifetimes independent of a water content implies that these sites do not randomly interact with water but are associated ...
DOI:
10.1021/acs.jpcc.8b09981