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1. Adding Pieces to the CO/Pt(111) Puzzle: The Role of Dispersion

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

2. Ag Doping of Organometal Lead Halide Perovskites: Morphology Modification and p-Type Character

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

3. An NMR Scale for Measuring the Base Strength of Solid Catalysts with Pyrrole Probe: A Combined Solid-State NMR Experiment and Theoretical Calculation Study

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

4. Anomalous Perturbation of the O2 Sensitivity of Poly(aromatic) Hydrocarbons by Magnetic Quantum Dots

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

5. CO2 Electroreduction Performance of Phthalocyanine Sheet with Mn Dimer: A Theoretical Study

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

6. Correlations between Structural and Optical Properties of Peroxy Bridges from First Principles

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

7. Development of a Classical Interatomic Potential for MAPbBr3

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

8. Discussion on the Interparticle Interactions in NiFe2O4 and ZnFe2O4 Nanosized Systems Based on the Matrix Effects in the Magnetic Behavior

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

9. Dynamic Nuclear Polarization Signal Amplification as a Sensitive Probe for Specific Functionalization of Complex Paper Substrates

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

10. Enhanced Rate-Capability and Cycling-Stability of 5 V SiO2- and Polyimide-Coated Cation Ordered LiNi0.5Mn1.5O4 Lithium-Ion Battery Positive Electrodes

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

11. Enhancement of Two-Photon Absorption Parallels Intramolecular Charge-Transfer Efficiency in Quadrupolar versus Dipolar Cationic Chromophores

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

12. Experimental Elucidation of a Graphenothermal Reduction Mechanism of Fe2O3: An Enhanced Anodic Behavior of an Exfoliated Reduced Graphene Oxide/Fe3O4 Composite in Li-Ion Batteries

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

13. Fabricating the AuPdPt Ternary Nanophase Diagram at 800 °C To Guide the Exploration of Optimal Catalyst for n-Hexane Oxidation

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

14. First-Principles Calculations That Clarify Energetics and Reactions of Oxygen Adsorption and Carbon Desorption on 4H-SiC (112̅0) Surface

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

15. High Temperature Physical and Chemical Stability and Oxidation Reaction Kinetics of Ni–Cr Nanoparticles

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

16. Hybrid (Organic/Inorganic) Electrodes from Bacterially Precipitated CdS for PEC/Storage Applications

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

17. Impact of Edge Oxidation State on Red-Ox Barriers during Hydrocarbon Oxydehydrogenation over Carbon Nanotube Catalysts: A Theoretical Study

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 CO/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

18. Influence of Electric Fields on the Electron Transport in Donor–Acceptor Polymers

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

19. Influence of Sb on the Structure and Performance of Pd-Based Catalysts: An X-ray Spectroscopic Study

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

20. Interfacial Gas Enrichment at Hydrophobic Surfaces and the Origin of Promotion of Gas Hydrate Formation by Hydrophobic Solid Particles

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