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- 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
-
http://dx.doi.org/10.1021/acs.jpcc.9b01671
- 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
-
http://dx.doi.org/10.1021/acs.jpcc.9b00144
- 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
-
http://dx.doi.org/10.1021/acs.jpcc.9b01814
- 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
-
http://dx.doi.org/10.1021/acs.jpcc.9b01834
- 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
-
http://dx.doi.org/10.1021/acs.jpcc.9b01968
- 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
-
http://dx.doi.org/10.1021/acs.jpcc.9b03220
- 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
-
http://dx.doi.org/10.1021/acs.jpcc.9b02564
- 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
-
http://dx.doi.org/10.1021/acs.jpcc.9b00705
- 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
-
http://dx.doi.org/10.1021/acs.jpcc.9b02469
- 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
-
http://dx.doi.org/10.1021/acs.jpcc.9b02081
- 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
-
http://dx.doi.org/10.1021/acs.jpcc.9b04624
- 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
-
http://dx.doi.org/10.1021/acs.jpcc.9b03545
- 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
-
http://dx.doi.org/10.1021/acs.jpcc.9b02958
- 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
-
http://dx.doi.org/10.1021/acs.jpcc.9b03986
- 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
-
http://dx.doi.org/10.1021/acs.jpcc.9b02887
- 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
-
http://dx.doi.org/10.1021/acs.jpcc.9b03575
- 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
-
http://dx.doi.org/10.1021/acs.jpcc.9b03081
- 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
-
http://dx.doi.org/10.1021/acs.jpcc.9b04514
- 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
-
http://dx.doi.org/10.1021/acs.jpcc.9b02262
- 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
-
http://dx.doi.org/10.1021/acs.jpcc.9b01738