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1. Effect of Interlayer Co²⁺ on Structure and Charge Transfer in NiFe Layered Double Hydroxides

Author:
DelloStritto, Mark J.; Thenuwara, Akila C.; Klein, Michael L.; Strongin, Daniel R.
Source:
Journal of physical chemistry 2019 v.123 no.22 pp. 13593-13599
ISSN:
1932-7455
Subject:
cobalt; electron transfer; hydroxides; ions; molecular dynamics; oxygen production; solvents
Abstract:
... The intercalation of Co in NiFe layered double hydroxides (LDH) significantly improves the electrocatalytic performance of the LDH for the oxygen evolution reaction. The mechanism behind the improvement and the structure of the Co-intercalated LDHs, however, is not precisely known. We use classical molecular dynamics (CMD) to study the impact of intercalated Co on the structure of NiFe LDH and the ...
DOI:
10.1021/acs.jpcc.9b01671

2. Theoretical Studies on the Structural and Spectral Properties of Several Classical and Nonclassical C₇₈ Isomers and Its Novel Chlorinated Derivative C₇₈Cl₂₄

Author:
Li, Xiaoqi; Song, Xiaoxi; Song, Xitong; Qi, Jiayuan
Source:
Journal of physical chemistry 2019 v.123 no.22 pp. 13837-13845
ISSN:
1932-7455
Subject:
X-radiation; X-ray absorption spectroscopy; X-ray photoelectron spectroscopy; density functional theory; fullerene; isomers; spectral analysis
Abstract:
... X-ray photoelectron spectra (XPS), near-edge X-ray absorption fine structure spectra (NEXAFS), and X-ray emission spectroscopy (XES), as well as the ground-state electronic/geometrical structures about the significant classical isolated-pentagon rule (IPR) isomer D₃ₕ-#²⁴¹⁰⁹C₇₈, the non-IPR isomers C₂-#²²⁰¹⁰C₇₈ and C₁-#²³⁸⁶³C₇₈, and the nonclassical isomer C₂-C₇₈(NC2) with its chlorinated derivativ ...
DOI:
10.1021/acs.jpcc.9b00144

3. Combination of Theory and Experiment Achieving a Rational Design of Electrocatalysts for Hydrogen Evolution on the Hierarchically Mesoporous CoS₂ Microsphere

Author:
Wang, Anqi; Zhang, Man; Li, Haobo; Wu, Fan; Yan, Kai; Xiao, Jianping
Source:
Journal of physical chemistry 2019 v.123 no.22 pp. 13428-13433
ISSN:
1932-7455
Subject:
adsorption; catalysts; catalytic activity; density functional theory; durability; electrochemistry; energy; hydrogen; hydrogen production; microparticles; platinum; porous media; sulfides; sulfur; surface area
Abstract:
... We report that the combination of theoretical and experimental results has demonstrated that superior electrocatalytic performance can be achieved with the hierarchically mesoporous CoS₂ microsphere terminated with CoS₂ sheet arrays and highly exposed sulfur surfaces with an optimal hydrogen adsorption energy. The as-prepared mesoporous CoS₂ microsphere shows a rather low overpotential of 90 mV at ...
DOI:
10.1021/acs.jpcc.9b01814

4. Effect of Ion Volume on the Asymmetry of Two-Dimensional Planar Capacitive Deionization System: Determination and Manipulation

Author:
Shui, Pei; Alhseinat, Emad; Vengatesan, Muthukumaraswamy Rangaraj
Source:
Journal of physical chemistry 2019 v.123 no.22 pp. 13434-13443
ISSN:
1932-7455
Subject:
adsorption; anodes; capacitance; cathodes; cations; deionization
Abstract:
... When analyzing a two-dimensional (2D) planar capacitive deionization (CDI) system, “symmetry” is a classic assumption: anode and cathode are of the same mass of the same material; the potential drop and the capacitance are evenly contributed by both electrodes and their electrical double layers (EDLs). However, this is unrealistic for nonmonovalent salt, or for a monovalent salt due to the ion siz ...
DOI:
10.1021/acs.jpcc.9b01834

5. Enhanced Radiative Recombination of Excitons and Free Charges Due to Local Deformations in the Band Structure of MAPbBr₃ Perovskite Crystals

Author:
Kumar, Pushpendra; Shi, Qi; Karki, Khadga Jung
Source:
Journal of physical chemistry 2019 v.123 no.22 pp. 13444-13450
ISSN:
1932-7455
Subject:
ambient temperature; crystals; deformation; electrons; emissions; engineering; lead bromide; light emitting diodes; photoluminescence; photonics; physical chemistry; semiconductors
Abstract:
... We have imaged the emissions from excitons and free charges in a methylammonium lead bromide perovskite (MAPbBr₃) crystal. In a direct band gap semiconductor, dynamics of excited electrons and holes in hybrid lead-halide perovskites is rather complex because of the formation of excitons and the presence of traps and structural inhomogeneities. A recent report by Nah et al. (Nah, S.; Spokoyny, B.; ...
DOI:
10.1021/acs.jpcc.9b01968

6. Nanoparticle Formation Kinetics and Mechanistic Studies Important to Mechanism-Based Particle-Size Control: Evidence for Ligand-Based Slowing of the Autocatalytic Surface Growth Step Plus Postulated Mechanisms

Author:
Özkar, Saim; Finke, Richard G.
Source:
Journal of physical chemistry 2019 v.123 no.22 pp. 14047-14057
ISSN:
1932-7455
Subject:
hydrogen; ligands; nanoparticles; particle size; particle size distribution; physical chemistry; prediction; prototypes; solvents; stabilizers; stoichiometry; transmission electron microscopy
Abstract:
... Ligands are known to affect the formation, stabilization, size, and size-dispersion control of transition-metal and other nanoparticles, yet the kinetic and mechanistic basis for such ligand effects remains to be elucidated and then coupled to predictions for improved particle size and narrower particle size distribution syntheses. Toward this broad goal, the effect of the added excess ligand (L) ...
DOI:
10.1021/acs.jpcc.9b03220

7. Planar versus Nonplanar Pd Clusters: Stability and CO Oxidation Activity of Pd Clusters with and without TiO₂(110) Substrate

Author:
Li, Yanle; Liu, Chunyan; Pu, Zhichen; Bao, Linquan; Zhu, Yan; Ma, Jing
Source:
Journal of physical chemistry 2019 v.123 no.22 pp. 13739-13747
ISSN:
1932-7455
Subject:
X-ray photoelectron spectroscopy; activation energy; adsorption; algorithms; atomization; carbon monoxide; catalytic activity; cluster analysis; density functional theory; energy; magnetism; nanoparticles; oxidation; oxygen; palladium; titanium dioxide
Abstract:
... Metal clusters with different sizes and shapes may have very different optical, electronic, magnetic, and catalytic properties. The possible geometrical structures of Pdₘ (m = 3–12, the number of Pd atoms) have been explored by the combination of a modified Morse potential driven genetic algorithm search with density functional theory (DFT) calculations. By using the clustering analysis of DFT dat ...
DOI:
10.1021/acs.jpcc.9b02564

8. Stationary and Dynamical Properties of Polarons in Anisotropic C₆₀-Crystals

Author:
Pereira, Marcelo Lopes; da Cunha, Wiliam Ferreira; de Sousa, Rafael Timóteo; e Silva, Geraldo Magela; Ribeiro, Luiz Antonio
Source:
Journal of physical chemistry 2019 v.123 no.22 pp. 13410-13418
ISSN:
1932-7455
Subject:
anisotropy; crystals; electric field; models; physical chemistry
Abstract:
... Two-dimensional C₆₀ crystals are treated with a Holstein–Peierls model that takes into account both intra- and intermolecular vibrational modes to describe charge transport. By virtue of this procedure, we obtained the set of values for intra- and intermolecular electron–phonon coupling that makes it possible to study stationary properties of polarons as well as to investigate the transport regime ...
DOI:
10.1021/acs.jpcc.9b00705

9. Ordered Adlayers of a Combined Lateral Switch and Rotor

Author:
Rusch, Talina R.; Schlimm, Alexander; Krekiehn, Nicolai R.; Flöser, Benedikt M.; Röhricht, Fynn; Hammerich, Melanie; Lautenschläger, Irene; Strunskus, Thomas; Herges, Rainer; Tuczek, Felix; Magnussen, Olaf M.
Source:
Journal of physical chemistry 2019 v.123 no.22 pp. 13720-13730
ISSN:
1932-7455
Subject:
ambient temperature; gold; irradiation; moieties; nanotechnology; photochemistry; rotors; spectral analysis; ultraviolet radiation
Abstract:
... Rotors and switches are elementary building blocks of molecular machines. To achieve more advanced functions, these units have to be integrated into solid-state devices, which triggered interest in mounting these functional units in well-defined geometries onto surfaces. While vertically oriented switches and rotors have been obtained by various strategies, the design of surface-parallel switches ...
DOI:
10.1021/acs.jpcc.9b02469

10. Shape-Tunable SrTiO₃ Crystals Revealing Facet-Dependent Optical and Photocatalytic Properties

Author:
Hsieh, Pei-Lun; Naresh, Gollapally; Huang, Yu-Sheng; Tsao, Chun-Wen; Hsu, Yung-Jung; Chen, Lih-Juann; Huang, Michael H.
Source:
Journal of physical chemistry 2019 v.123 no.22 pp. 13664-13671
ISSN:
1932-7455
Subject:
X-ray diffraction; crystals; ethanol; ethylene glycol; hexanols; hydrogen production; methanol; methylene blue; mixing; photocatalysis; photolysis; transmission electron microscopy
Abstract:
... SrTiO₃ cubes with tunable sizes of 160–290 nm have been synthesized by mixing TiCl₄, SrCl₂, and LiOH in pure ethanol or a water/ethanol mixed solution at just 70 °C for 3 h. Replacing water/ethanol with water/hexanol and water/ethylene glycol, and fine tuning the amounts of other reagents, resulted in the formation of edge-truncated cubes and {100}-truncated rhombic dodecahedra, respectively. X-ra ...
DOI:
10.1021/acs.jpcc.9b02081

11. Single-Crystal Growth and Extremely High Hc₂ of 12442-Type Fe-Based Superconductor KCa₂Fe₄As₄F₂

Author:
Wang, Teng; Chu, Jianan; Jin, Hua; Feng, Jiaxin; Wang, Lingling; Song, Yekai; Zhang, Chi; Xu, Xuguang; Li, Wei; Li, Zhuojun; Hu, Tao; Jiang, Da; Peng, Wei; Liu, Xiaosong; Mu, Gang
Source:
Journal of physical chemistry 2019 v.123 no.22 pp. 13925-13929
ISSN:
1932-7455
Subject:
anisotropy; chemical composition; cooling; crystal structure; crystals; iron; magnetic fields; physical properties; superconductivity
Abstract:
... The 12442-type Fe-based superconductor is the only system that possesses two FeAs layers between neighboring insulating layers, which is worth the in-depth investigations. In this work, millimeter-sized single crystals of KCa₂Fe₄As₄F₂ were grown using a self-flux method. The chemical compositions and crystal structure were characterized carefully. Superconductivity with the critical transition Tc ...
DOI:
10.1021/acs.jpcc.9b04624

12. Temperature-Directed Hierarchical Surface Supramolecular Assembly

Author:
Wang, Li-Mei; Yue, Jie-Yu; Zheng, Qi-Yu; Wang, Dong
Source:
Journal of physical chemistry 2019 v.123 no.22 pp. 13775-13781
ISSN:
1932-7455
Subject:
ambient temperature; annealing; chemical interactions; entropy; graphene; nanomaterials
Abstract:
... The hierarchical organization of building blocks is an important characteristic of self-assembly. Herein, we report a series of triangular hierarchical assemblies formed by C₃-symmetric 5,10,15-triethyl-10,15-dihydro-5H-diindolo[3,2-a:3′,2′-c]carbazole-2,7,12-tricarbaldehyde (M1) on the graphite surface. The molecule assembles into a hexagonal array on the graphite surface at room temperature with ...
DOI:
10.1021/acs.jpcc.9b03545

13. Defect Passivation and Layered-Phase Formation in an Antimony-Based Hybrid Iodide Perovskite Derivative through Chlorine Incorporation

Author:
Paul, Goutam; Pal, Amlan J.
Source:
Journal of physical chemistry 2019 v.123 no.22 pp. 13500-13507
ISSN:
1932-7455
Subject:
atomic force microscopy; chlorine; energy; phase transition; solar cells; spectroscopy
Abstract:
... Inclusion of chlorine in (CH₃NH₃)₃Sb₂I₉ is an efficient route for phase transformation of the antimony-based perovskite derivative from its 0D dimer phase to a 2D layered phase. As such, a 2D phase is preferred as an active material in solar cells for facile carrier transport. We revisit chlorine incorporation in the 0D antimony-based hybrid iodide perovskite-like material in terms of defect passi ...
DOI:
10.1021/acs.jpcc.9b02958

14. Energy-Level Control via Molecular Planarization and Its Effect on Interfacial Charge-Transfer Processes in Dye-Sensitized Solar Cells

Author:
Liu, Yifan; Zhang, Xiaomin; Li, Chen; Tian, Yuqi; Zhang, Fengyu; Wang, Yajun; Wu, Wenjun; Liu, Bo
Source:
Journal of physical chemistry 2019 v.123 no.22 pp. 13531-13537
ISSN:
1932-7455
Subject:
benzene; dyes; energy; photostability; physical chemistry; solar cells; thermodynamics
Abstract:
... As the critical property of the organic dye, the energy level determines the thermodynamic possibilities and the efficiencies of multiple interfacial charge-transfer processes in dye-sensitized solar cells. Thus, a suitable energy level is highly required, and selective energy control becomes a quite important and systemic objective. Herein, a novel planar carbazole unit, which is synthesized thro ...
DOI:
10.1021/acs.jpcc.9b03986

15. Impact of Structural Transformation on Electrochemical Performances of Li-Rich Cathode Materials: The Case of Li₂RuO₃

Author:
Zheng, Feng; Zheng, Shiyao; Zhang, Peng; Zhang, Xiaofeng; Wu, Shunqing; Yang, Yong; Zhu, Zi-zhong
Source:
Journal of physical chemistry 2019 v.123 no.22 pp. 13491-13499
ISSN:
1932-7455
Subject:
cathodes; cations; electric potential difference; electrochemistry; lithium batteries; oxidation; oxides; oxygen production; physical chemistry
Abstract:
... Exploration of Li-rich transition-metal (TM) oxides with active anionic redox reaction has paved a promising way for the design of high-capacity Li-ion battery cathode materials. In the present work, we show that our predicted two-step structural transformation and resulted structural evolution for Li₂RuO₃ agree well with our experiments. The anionic oxidation occurs upon delithiation, and the red ...
DOI:
10.1021/acs.jpcc.9b02887

16. Influence of Al and Al₂O₃ Nanoparticles on the Thermal Decay of 1,3,5-Trinitro-1,3,5-triazinane (RDX): Reactive Molecular Dynamics Simulations

Author:
Hao, Weizhe; Niu, Liangliang; Gou, Ruijun; Zhang, Chaoyang
Source:
Journal of physical chemistry 2019 v.123 no.22 pp. 14067-14080
ISSN:
1932-7455
Subject:
additives; aluminum; aluminum oxide; catalytic activity; cleavage (chemistry); energy; heat; molecular dynamics; nanoparticles; oxidation; simulation models; thermal degradation
Abstract:
... Metallic additives, Al nanoparticles in particular, have extensively been used in energetic materials (EMs), of which thermal decomposition is one of the most basic properties. Nevertheless, the underlying mechanism for the highly active Al nanoparticles and their oxidized counterparts, the Al₂O₃ nanoparticles, influencing the thermal decay of aluminized EMs has not fully been understood. Herein, ...
DOI:
10.1021/acs.jpcc.9b03575

17. Mobility of Aromatic Guests and Isobutane in ZIF-8 Metal–Organic Framework Studied by ²H Solid State NMR Spectroscopy

Author:
Khudozhitkov, Alexander E.; Arzumanov, Sergei S.; Kolokolov, Daniil I.; Stepanov, Alexander G.
Source:
Journal of physical chemistry 2019 v.123 no.22 pp. 13765-13774
ISSN:
1932-7455
Subject:
adsorption; benzene; butanes; coordination polymers; deuterium; isomers; molecular dynamics; nuclear magnetic resonance spectroscopy; quantitative analysis; stable isotopes; temperature; toluene; xylene
Abstract:
... Metal–organic framework ZIF-8 is renowned for its adsorption and separation properties influenced by the framework flexibility. Although much effort was put into understanding the molecular mechanism of such gate-opening (dynamical and static), the mobility of large guest themselves remained unclear. In this work, we present a detailed ²H solid-state NMR investigation of large guests (xylene isome ...
DOI:
10.1021/acs.jpcc.9b03081

18. Modification of Optical Properties in Monolayer WS₂ on Dielectric Substrates by Coulomb Engineering

Author:
Kajino, Yuto; Oto, Kenichi; Yamada, Yasuhiro
Source:
Journal of physical chemistry 2019 v.123 no.22 pp. 14097-14102
ISSN:
1932-7455
Subject:
dielectric properties; energy; engineering; photoluminescence; physical chemistry; reflectance spectroscopy; screening; sulfides
Abstract:
... The optical properties of monolayer materials can be indirectly tuned by the dielectric properties of surrounding materials. Although proof-of-concepts for this so-called Coulomb engineering have already been shown, the verification of the proposed effect for a wide range of different dielectric substrates is still missing. By employing reflectance and photoluminescence spectroscopy, we study the ...
DOI:
10.1021/acs.jpcc.9b04514

19. Phase Identification of γ- and β-Ca₂SiO₄ via the Rear-Earth Fluorescence Probe

Author:
Lu, Xiaolei; Wang, Shuxian; Liu, Shuxin; Du, Peng; Ye, Zhengmao; Geng, Xuefei; Cheng, Xin
Source:
Journal of physical chemistry 2019 v.123 no.22 pp. 13877-13884
ISSN:
1932-7455
Subject:
calcium; calcium silicate; emissions; europium; fluorescent dyes; ions; magnetism; phase transition; prediction; wavelengths
Abstract:
... Ca₂SiO₄ is a phase-change material, and γ- and β-Ca₂SiO₄ usually coexist in the sintered product. The overlap of the diffraction data between the two polymorphs makes the relevant phase identification difficult. In this work, the Eu³⁺ rear-earth fluorescence probe is introduced in the preparation of Ca₂SiO₄, and the obtained result indicates that the introduction of Eu³⁺ ions facilitates the incre ...
DOI:
10.1021/acs.jpcc.9b02262

20. Photoelectrochemical Oxidation Enhanced by Nitride Plasmonics

Author:
Simpkins, B. S.; Purdy, A.; Epshteyn, A.; Baturina, O.
Source:
Journal of physical chemistry 2019 v.123 no.22 pp. 13863-13868
ISSN:
1932-7455
Subject:
electrochemistry; energy; gold; heat; nanogold; nanoparticles; nitrides; oxidation; physical chemistry; spectral analysis; titanium; titanium dioxide
Abstract:
... Refractory nitride plasmonics offer the potential to realize enhanced light–matter interactions for energy harvesting and photo-driven chemistry with materials systems that are thermally rugged, inexpensive, and potentially catalytic. Here, we have embedded commercial and in-house synthesized titanium nitride (TiN) nanoparticles (NPs) into matrices of titanium dioxide (TiO₂) and compared their abi ...
DOI:
10.1021/acs.jpcc.9b01738