Jump to Main Content
PubAg
Main content area
Search
« Previous |
1 - 20 of 48
|
Next »
Search Results
- Author:
- Janthon, Patanachai; Viñes, Francesc; Sirijaraensre, Jakkapan; Limtrakul, Jumras; Illas, Francesc
- Source:
- The Journal of Physical Chemistry C 2017 v.121 no.7 pp. 3970-3977
- ISSN:
- 1932-7455
- Subject:
- adsorption; carbon monoxide; energy; transition elements
- Abstract:
- ... The so-called CO/Pt(111) puzzle, the experimentally demonstrated preference of CO to adsorb on the top site on the Pt(111) surface rather than the 3-fold hollow sites predicted by standard density functional theory (DFT) methods, was alleged to be solved by properly leveling the CO frontier molecular orbitals. However, the subtle energy difference between the top and hollow sites is of the same or ...
- DOI:
- 10.1021/acs.jpcc.7b00365
-
http://dx.doi.org/10.1021%2Facs.jpcc.7b00365
- Author:
- Shahbazi, Saeed; Tsai, Cheng-Min; Narra, Sudhakar; Wang, Chi-Yung; Shiu, Hau-Shiang; Afshar, Shahrara; Taghavinia, Nima; Diau, Eric Wei-Guang
- Source:
- The Journal of Physical Chemistry C 2017 v.121 no.7 pp. 3673-3679
- ISSN:
- 1932-7455
- Subject:
- X-ray diffraction; energy-dispersive X-ray analysis; glass; iodides; lead; photoluminescence; physical chemistry; silver; titanium dioxide
- Abstract:
- ... We report a simple synthetic approach to grow uniform CH₃NH₃PbI₃ perovskite (PSK) layers free of pinholes via varied portions of silver iodide (AgI) added to the precursor solution. XRD/EDS elemental mapping experiments demonstrated nearly uniform Ag distribution inside the perovskite film. When the 1% AgI-assisted perovskite films were fabricated into a p-i-n planar device, the photovoltaic perfo ...
- DOI:
- 10.1021/acs.jpcc.6b09722
-
http://dx.doi.org/10.1021%2Facs.jpcc.6b09722
- Author:
- Yi, Xianfeng; Li, Guangchao; Huang, Ling; Chu, Yueying; Liu, Zhiqiang; Xia, Hongqiang; Zheng, Anmin; Deng, Feng
- Source:
- The Journal of Physical Chemistry C 2017 v.121 no.7 pp. 3887-3895
- ISSN:
- 1932-7455
- Subject:
- adsorption; catalysts; chemical bonding; models; nuclear magnetic resonance spectroscopy; pyrroles; zeolites
- Abstract:
- ... Pyrrole has been employed as an NMR probe molecule to determine the base strength of solid catalytic materials; however, the quantitative correlation between the ¹H chemical shift of adsorbed pyrrole and the intrinsic base strength of solid catalysts is still lacking in the previous work. Here, solid-state NMR experiments and density functional theory (DFT) calculations were employed to explore th ...
- DOI:
- 10.1021/acs.jpcc.6b11518
-
http://dx.doi.org/10.1021%2Facs.jpcc.6b11518
- Author:
- Hassan, Asra; Shamirian, Armen; Zhang, Xi; Snee, Preston T.
- Source:
- The Journal of Physical Chemistry C 2017 v.121 no.7 pp. 4060-4065
- ISSN:
- 1932-7455
- Subject:
- dyes; fluorescence; hydrocarbons; ions; magnetic fields; manganese; mixing; molecular dynamics; neoplasms; oxygen; quantum dots; screening; simulation models; zinc sulfide
- Abstract:
- ... Molecular oxygen is known to be an efficient quencher of the excited states of organic molecules. This fact has been exploited to develop fluorescent O₂ sensors, which is topical for cancer screening and many other applications. In this regard, our group and others have reported the development of robust, ratiometrically reporting chemosensors by conjugating O₂-sensitive organic chromophores to in ...
- DOI:
- 10.1021/acs.jpcc.6b12699
-
http://dx.doi.org/10.1021%2Facs.jpcc.6b12699
- Author:
- Shen, Haoming; Li, Yawei; Sun, Qiang
- Source:
- The Journal of Physical Chemistry C 2017 v.121 no.7 pp. 3963-3969
- ISSN:
- 1932-7455
- Subject:
- carbon dioxide; catalytic activity; chemical reduction; manganese; methanol; physical chemistry
- Abstract:
- ... Due to the high surface ratio and dispersed metal sites, organometallic sheets provide a very special platform for catalysis. Here we investigate the CO₂ electroreduction performance of expanded phthalocyanine sheets with different transition metal dimers using density functional theory. We have determined Mn dimer to be the best active center, and the reaction path CO₂ → COOH* → CO* → CHO* → CH₂O ...
- DOI:
- 10.1021/acs.jpcc.7b00317
-
http://dx.doi.org/10.1021%2Facs.jpcc.7b00317
- Author:
- Winkler, Blaž; Martin-Samos, Layla; Richard, Nicolas; Giacomazzi, Luigi; Alessi, Antonino; Girard, Sylvain; Boukenter, Aziz; Ouerdane, Youcef; Valant, Matjaz
- Source:
- The Journal of Physical Chemistry C 2017 v.121 no.7 pp. 4002-4010
- ISSN:
- 1932-7455
- Subject:
- absorption; energy; equations; models; optical properties; silica
- Abstract:
- ... This work aims at addressing the issue of the optical signature of peroxy bridges by using first-principles methods that combine density functional theory, GW (where G and W stand for one-particle Green function and screened Coulomb potential, respectively), and the solution of a Bethe–Salpeter equation on a bulk amorphous SiO₂ model. We demonstrate that the presence of bridges induces broad and w ...
- DOI:
- 10.1021/acs.jpcc.6b11291
-
http://dx.doi.org/10.1021%2Facs.jpcc.6b11291
- Author:
- Hata, Tomoyuki; Giorgi, Giacomo; Yamashita, Koichi; Caddeo, Claudia; Mattoni, Alessandro
- Source:
- The Journal of Physical Chemistry C 2017 v.121 no.7 pp. 3724-3733
- ISSN:
- 1932-7455
- Subject:
- ambient temperature; cations; energy; models; phase transition; vibrational properties
- Abstract:
- ... We develop a classical interatomic potential for MAPbBr₃. The model belongs to the class of MYP force-fields for hybrid perovskites based on two-body Buckhingam-Coulomb and dispersive terms to describe organic–inorganic interactions and already successfully applied to MAPbI₃. The model calibration is based on a simplified procedure able to extend one existing parametrization to a different halide ...
- DOI:
- 10.1021/acs.jpcc.6b11298
-
http://dx.doi.org/10.1021%2Facs.jpcc.6b11298
- Author:
- Virumbrales, M.; Sáez-Puche, R.; Blanco-Gutiérrez, V.; Torralvo-Fernández, M. J.
- Source:
- The Journal of Physical Chemistry C 2017 v.121 no.7 pp. 4029-4036
- ISSN:
- 1932-7455
- Subject:
- encapsulation; ferrimagnetic materials; magnetism; nanoparticles; nanowires; physical chemistry; porous media; silica; temperature
- Abstract:
- ... ZnFe₂O₄ and NiFe₂O₄ particles ranging from 5 to 8 nm have been prepared inside the channels of SBA-15 mesoporous material and nanowires were recovered after dissolving the silica matrix. For both ferrite compositions a hardening of the magnetic behavior has been obtained when using the mesoporous matrix. Thanks to the comparison of the magnetic behavior of the nanoparticles when contained and not ...
- DOI:
- 10.1021/acs.jpcc.6b11801
-
http://dx.doi.org/10.1021%2Facs.jpcc.6b11801
- Author:
- Gutmann, Torsten; Kumari, Bharti; Zhao, Li; Breitzke, Hergen; Schöttner, Sebastian; Rüttiger, Christian; Gallei, Markus
- Source:
- The Journal of Physical Chemistry C 2017 v.121 no.7 pp. 3896-3903
- ISSN:
- 1932-7455
- Subject:
- cellulosic fibers; hydrophilicity; hydrophobicity; models; moieties; nuclear magnetic resonance spectroscopy; paper
- Abstract:
- ... In this work, it is shown how solid-state NMR combined with dynamic nuclear polarization (DNP) can be employed as a powerful tool to selectively enhance the spectral intensity of functional groups on the surface of cellulose fibers in paper materials. As a model system, a poly(benzyl methacrylate) (PBEMA)-functionalized paper material is chosen that contains hydrophobic and hydrophilic domains. De ...
- DOI:
- 10.1021/acs.jpcc.6b11751
-
http://dx.doi.org/10.1021%2Facs.jpcc.6b11751
- Author:
- Pang, Wei Kong; Lin, Hsiu-Fen; Peterson, Vanessa K.; Lu, Cheng-Zhang; Liu, Chia-Erh; Liao, Shih-Chieh; Chen, Jin-Ming
- Source:
- The Journal of Physical Chemistry C 2017 v.121 no.7 pp. 3680-3689
- ISSN:
- 1932-7455
- Subject:
- cations; coatings; diffusivity; electric power; electrodes; encapsulation; energy density; hydrofluoric acid; lithium batteries; manganese; physical chemistry; silica; solvents; thermal stability
- Abstract:
- ... The ordered LiNi₀.₅Mn₁.₅O₄ spinel exhibits great promise as a potential high-energy positive electrode for lithium-ion batteries due to its exceptionally high working potential of 4.7 V (vs. Li) and energy density of 640 Wh kg–¹. The commercial application of this material at such voltages is unfortunately prevented by reaction phenomena including hydrofluoric acid attack and manganese dissolution ...
- DOI:
- 10.1021/acs.jpcc.6b10743
-
http://dx.doi.org/10.1021%2Facs.jpcc.6b10743
- Author:
- Ricci, Federica; Carlotti, Benedetta; Keller, Bradley; Bonaccorso, Carmela; Fortuna, Cosimo G.; Goodson, Theodore; Elisei, Fausto; Spalletti, Anna
- Source:
- The Journal of Physical Chemistry C 2017 v.121 no.7 pp. 3987-4001
- ISSN:
- 1932-7455
- Subject:
- absorption; fluorescence; optical properties; salts; solvents; spectral analysis
- Abstract:
- ... State-of-the-art femtosecond spectroscopies and quantum-chemical methods were used to investigate the excited-state dynamics of D−π–A⁺ (C1) and D−π–A⁺–π–D (C2) methylpyridinium (acceptor unit, A) derivatives bearing dibutylamino groups as strong electron donors (D) and bithiophenes as highly effective π-rich spacers. The absorption spectra of C1 and C2 are broad and shifted to the red side of the ...
- DOI:
- 10.1021/acs.jpcc.6b10629
-
http://dx.doi.org/10.1021%2Facs.jpcc.6b10629
- Author:
- Petnikota, Shaikshavali; Maseed, Hussen; Srikanth, V. V. S. S.; Reddy, M. V.; Adams, S.; Srinivasan, Madhavi; Chowdari, B. V. R.
- Source:
- The Journal of Physical Chemistry C 2017 v.121 no.7 pp. 3778-3789
- ISSN:
- 1932-7455
- Subject:
- anodes; ferric oxide; ferrous oxide; graphene; graphene oxide; heat treatment; iron; lithium batteries; oxidation; physical chemistry; temperature
- Abstract:
- ... The graphenothermal reduction mechanism of Fe₂O₃ by graphene oxide (GO) is elucidated through careful experimental analysis. The degree of oxidation (DO) of GO plays a key role in controlling the reduction of Fe₂O₃ by GO. GO with low DO follows a conventional three-stage reaction path, i.e., ′2GO + Fe₂O₃ → EG/Fe₃O₄ (Stage I) → EG/FeO (Stage II) → EG/Fe (Stage III)′ (where EG is exfoliated reduced ...
- DOI:
- 10.1021/acs.jpcc.6b12435
-
http://dx.doi.org/10.1021%2Facs.jpcc.6b12435
- Author:
- Zou, Shihui; Qiao, Peisheng; Zhang, Dejiong; Yan, Yang; Liu, Juanjuan; Li, Jixue; Xiao, Liping; Fan, Jie
- Source:
- The Journal of Physical Chemistry C 2017 v.121 no.7 pp. 4074-4082
- ISSN:
- 1932-7455
- Subject:
- catalysts; gold; hexane; nanoparticles; oxidation; palladium; physical chemistry; platinum; solubility
- Abstract:
- ... A good knowledge of nanophase diagrams is critical to understanding the performance of nanomaterials. Herein, we for the first time fabricate a AuPdPt ternary nanophase diagram at 800 °C by experimental means. The solid-state synthesis strategy enables a precise synthesis of AuPdPt trimetallic nanoparticles with a full range of compositions and desired size distributions. By studying the phase beh ...
- DOI:
- 10.1021/acs.jpcc.6b12995
-
http://dx.doi.org/10.1021%2Facs.jpcc.6b12995
- Author:
- Li, Han; Matsushita, Yu-ichiro; Boero, Mauro; Oshiyama, Atsushi
- Source:
- The Journal of Physical Chemistry C 2017 v.121 no.7 pp. 3920-3928
- ISSN:
- 1932-7455
- Subject:
- adsorption; carbon; desorption; electron transfer; energy; oxidation; oxygen; silicon
- Abstract:
- ... We report static and dynamic first-principles calculations that provide atomistic pictures of the initial stage of the oxidation processes occurring at the (112̅0) surface of 4H-SiC. Our results reveal reaction pathways and their associated free-energy barriers for the adsorption of oxygen and the desorption of carbon atoms. We find that oxygen adsorption shows structural multistability and that t ...
- DOI:
- 10.1021/acs.jpcc.6b11942
-
http://dx.doi.org/10.1021%2Facs.jpcc.6b11942
- Author:
- Rahman, Md Taibur; Mireles, Kathryn; Gomez Chavez, Juan J.; Wo, Pui Ching; Marcial, José; Kessler, M. R.; McCloy, John; Ramana, C. V.; Panat, Rahul
- Source:
- The Journal of Physical Chemistry C 2017 v.121 no.7 pp. 4018-4028
- ISSN:
- 1932-7455
- Subject:
- activation energy; alloy nanoparticles; models; nickel; nickel oxide; oxidation; physical chemistry; reaction kinetics; temperature; thermogravimetry
- Abstract:
- ... We report on the high temperature oxidation behavior and stability of nickel–chromium (Ni:Cr at 80:20 wt %) alloy nanoparticles (NPs) at temperatures up to 973 K. Structural characterization of the oxidized Ni–Cr NPs provides evidence for the inhomogeneous oxide formation with the presence of NiO, NiCr₂O₄, and Cr₂O₃ phases, indicating a degradation in the oxidation resistance of Ni–Cr NPs compared ...
- DOI:
- 10.1021/acs.jpcc.6b11560
-
http://dx.doi.org/10.1021%2Facs.jpcc.6b11560
- Author:
- Feng, Yaying; Ngaboyamahina, Edgard; Marusak, Katherine E.; Cao, Yangxiaolu; You, Lingchong; Glass, Jeffrey T.; Zauscher, Stefan
- Source:
- The Journal of Physical Chemistry C 2017 v.121 no.7 pp. 3734-3743
- ISSN:
- 1932-7455
- Subject:
- bacteria; biosynthesis; cadmium; chemical precipitation; electrochemistry; electrodes; electron microscopy; electron transfer; energy conversion; graphene oxide; hydrophilicity; nanoparticles; prototypes; semiconductors; sulfides
- Abstract:
- ... Hybrid organic–inorganic compounds are receiving increasing attention for photoelectrochemical (PEC) devices due to their high electron transport efficiency and facile synthesis. Biosynthesis is a potentially low-cost and eco-friendly method to precipitate transition-metal-based semiconductor nanoparticles (NPs) in an organic matrix. In this work, we examine the structure and composition of bacter ...
- DOI:
- 10.1021/acs.jpcc.6b11387
-
http://dx.doi.org/10.1021%2Facs.jpcc.6b11387
- Author:
- Khavryuchenko, Oleksiy V.; Frank, Benjamin
- Source:
- The Journal of Physical Chemistry C 2017 v.121 no.7 pp. 3958-3962
- ISSN:
- 1932-7455
- Subject:
- X-ray photoelectron spectroscopy; carbon nanotubes; catalysts; dehydrogenation; hydrocarbons; hydrogen peroxide; hydroxyl radicals; models; moieties; oxidation; oxygen
- Abstract:
- ... A computational investigation of the oxidative dehydrogenation (ODH) of hydrocarbons over model edge-oxidized carbon nanotubes (CNTs) providing different degrees of CO/C–OH surface termination (i.e., reduction) was performed. The pool of gaseous species is assumed to contain the initial reagents (hydrocarbons, O₂) and volatile intermediates (R•, HO₂•, HO•, H₂O₂). The barriers of both the H-abstra ...
- DOI:
- 10.1021/acs.jpcc.7b00068
-
http://dx.doi.org/10.1021%2Facs.jpcc.7b00068
- Author:
- Förster, Anja; Günther, Florian; Gemming, Sibylle; Seifert, Gotthard
- Source:
- The Journal of Physical Chemistry C 2017 v.121 no.7 pp. 3714-3723
- ISSN:
- 1932-7455
- Subject:
- electric field; electron transfer; energy; physical chemistry; polymers; transistors
- Abstract:
- ... The influence of an electric field on different properties of the donor–acceptor polymer diketo-pyrrolo-pyrrole bithiophene thienothiophene (DPPT-TT) that are essential for the charge transport process is studied. The main focus is on whether the transport in DPPT-TT-based organic transistors can be tuned by electric fields in the gate direction. The considered electric fields are in the range 10⁸ ...
- DOI:
- 10.1021/acs.jpcc.6b11230
-
http://dx.doi.org/10.1021%2Facs.jpcc.6b11230
- Author:
- Gatla, S.; Mathon, O.; Rogalev, A.; Pascarelli, S.; Radnik, J.; Pohl, M.-M.; Brückner, A.
- Source:
- The Journal of Physical Chemistry C 2017 v.121 no.7 pp. 3854-3861
- ISSN:
- 1932-7455
- Subject:
- X-radiation; X-ray absorption spectroscopy; X-ray photoelectron spectroscopy; absorption; acetates; antimony; catalysts; electron transfer; electrons; energy-dispersive X-ray analysis; gases; palladium; spectral analysis; toluene; transmission electron microscopy
- Abstract:
- ... Combined X-ray photoelectron and absorption fine spectroscopy (XAFS) investigations on 10 wt % Pd–16 wt % Sb/TiO₂ catalyst allow new insight into the impact of the co-component Sb on the active Pd species, which catalyzes the gas-phase acetoxylation of toluene to benzyl acetate. Ex situ Pd 3d XPS and Pd L-edge XANES studies indicate the presence of an excess electron charge on metallic Pd species ...
- DOI:
- 10.1021/acs.jpcc.6b10932
-
http://dx.doi.org/10.1021%2Facs.jpcc.6b10932
- Author:
- Nguyen, Ngoc N.; Nguyen, Anh V.; Steel, Karen M.; Dang, Liem X.; Galib, Mirza
- Source:
- The Journal of Physical Chemistry C 2017 v.121 no.7 pp. 3830-3840
- ISSN:
- 1932-7455
- Subject:
- carbon sequestration; energy; gas hydrate; hydrophilicity; hydrophobicity; physical chemistry
- Abstract:
- ... Hydrophobic solid surfaces have been found to promote the formation of gas hydrates effectively and thus help to realize the immense potential applications of hydrates in many sectors such as energy supply, gas storage and transportation, gas separation, and CO₂ sequestration. Despite the well-known effectiveness, the molecular mechanism behind the promotion effect has not been thoroughly understo ...
- DOI:
- 10.1021/acs.jpcc.6b07136
-
http://dx.doi.org/10.1021%2Facs.jpcc.6b07136