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You searched for: Journal name The Journal of Physical Chemistry C Remove constraint Journal name: The Journal of Physical Chemistry C Subject term graphene Remove constraint Subject term: graphene Text availability Citation in PubAg Remove constraint Text availability: Citation in PubAg
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1. A Combined Probe-Molecule, Mössbauer, Nuclear Resonance Vibrational Spectroscopy, and Density Functional Theory Approach for Evaluation of Potential Iron Active Sites in an Oxygen Reduction Reaction Catalyst

Author:
Kneebone Jared L.; Daifuku Stephanie L.; Kehl Jeffrey A.; Wu Gang; Chung Hoon T.; Hu Michael Y.; Alp E. Ercan; More Karren L.; Zelenay Piotr; Holby Edward F.; Neidig Michael L.
Source:
The Journal of Physical Chemistry C 2017 v.121 no.30 pp. 16283-16290
ISSN:
1932-7455
Subject:
active sites; catalysts; cobalt; electrochemistry; fuel cells; graphene; iron; oxygen; spectral analysis; spectroscopy; vibrational properties
Abstract:
... Nonprecious metal M–N–C (M = Fe or Co) catalysts that are effective for the oxygen-reduction reaction in polymer-electrolyte fuel cells have been developed, but no consensus has yet been reached regarding the nature of the M sites in these heterogeneous catalysts that are responsible for the reaction with dioxygen (O₂). While multiple studies have developed correlations between Fe distributions in ...
DOI:
10.1021/acs.jpcc.7b03779

2. A High Performance Supercapacitor Based on Graphene/Polypyrrole/Cu2O–Cu(OH)2 Ternary Nanocomposite Coated on Nickel Foam

Author:
Asen Parvin; Shahrokhian Saeed
Source:
The Journal of Physical Chemistry C 2017 v.121 no.12 pp. 6508-6519
ISSN:
1932-7455
Subject:
Fourier transform infrared spectroscopy; X-ray diffraction; aqueous solutions; atomic force microscopy; capacitance; dielectric spectroscopy; electrochemistry; electrodes; energy density; energy-dispersive X-ray analysis; foams; graphene; graphene oxide; nanocomposites; nanoparticles; nickel; particle size; physical chemistry; pyrroles; scanning electron microscopy; sodium sulfate
Abstract:
... A simple and low-cost electrochemical deposition method is used to prepare reduced graphene oxide/polypyrrole/Cu₂O–Cu(OH)₂ (RGO/PPy/Cu₂O–Cu(OH)₂) ternary nanocomposites as the electrode material for supercapacitor application. First, graphene oxide–polypyrrole (GO/PPy) nanocomposite is electrochemically synthesized on Ni foam by electro-oxidation of pyrrole monomer in an aqueous solution containin ...
DOI:
10.1021/acs.jpcc.7b00534

3. A Molecular Simulation Study of Carbon Dioxide Uptake by a Deep Eutectic Solvent Confined in Slit Nanopores

Author:
Shen Yan; Hung Francisco R.
Source:
The Journal of Physical Chemistry C 2017 v.121 no.44 pp. 24562-24575
ISSN:
1932-7455
Subject:
carbon dioxide; chlorides; choline; diffusivity; ethylene glycol; gases; graphene; ionic liquids; liquids; molecular dynamics; nanopores; simulation models
Abstract:
... Molecular dynamics simulations were performed to study the behavior of CO₂ in varying amounts of a common deep eutectic solvent (DES), choline chloride and ethylene glycol (termed ethaline), confined in slit-like pores of width H = 5.2 nm with graphite or rutile walls at T = 318 K. In the absence of DES, CO₂ adsorbs to the pore walls, but increasing amounts of ethaline inside the pores quickly dis ...
DOI:
10.1021/acs.jpcc.7b07315

4. A Strategy to Suppress Phonon Transport in Molecular Junctions Using π-Stacked Systems

Author:
Li Qian; Strange Mikkel; Duchemin Ivan; Donadio Davide; Solomon Gemma C.
Source:
The Journal of Physical Chemistry C 2017 v.121 no.13 pp. 7175-7182
ISSN:
1932-7455
Subject:
chemical bonding; graphene; thermal conductivity
Abstract:
... Molecular junctions are promising candidates for thermoelectric devices due to the potential to tune the electronic and thermal transport properties. However, a high figure of merit is hard to achieve, without reducing the phononic contribution to thermal conductance. Here, we propose a strategy to suppress phonon transport in graphene-based molecular junctions preserving high electronic power fac ...
DOI:
10.1021/acs.jpcc.7b02005

5. A Thermal Switch for Coherent Phonons Based on a Molecular Junction

Author:
Royo Miquel; Antidormi Aleandro; Rurali Riccardo
Source:
The Journal of Physical Chemistry C 2017 v.121 no.19 pp. 10571-10576
ISSN:
1932-7455
Subject:
electron transfer; graphene; isomers; thermal conductivity
Abstract:
... We present thermal and electron transport calculations in the ballistic regime of a graphene nanoribbon with a nanogap bridged by a stilbene molecular switch. We show that by commuting the stilbene molecule back and forth between its two stable isomers, the thermal conductance can be reversibly switched from a low to a high conduction state, providing a proof-of-concept of a molecular junction-bas ...
DOI:
10.1021/acs.jpcc.7b02284

6. Adhesion and Friction at Graphene/Self-Assembled Monolayer Interfaces Investigated by Atomic Force Microscopy

Author:
Elinski Meagan B.; Menard Benjamin D.; Liu Zhuotong; Batteas James D.
Source:
The Journal of Physical Chemistry C 2017 v.121 no.10 pp. 5635-5641
ISSN:
1932-7455
Subject:
adhesion; atomic force microscopy; energy; friction; graphene; hydrophobicity; lubricants; moieties; thermogravimetry
Abstract:
... The functional implementation of graphene as a solid boundary lubricant requires the ability to control its frictional response across a variety of interfaces. This is challenging, as being a single atomic layer thick, the nanotribological properties of graphene depend highly on the competing interaction strengths with the converse sides of the top and bottom contacts of the interfaces it is place ...
DOI:
10.1021/acs.jpcc.7b00012

7. Adsorption of CO2 on Graphene: A Combined TPD, XPS, and vdW-DF Study

Author:
Takeuchi Kaori; Yamamoto Susumu; Hamamoto Yuji; Shiozawa Yuichiro; Tashima Keiichiro; Fukidome Hirokazu; Koitaya Takanori; Mukai Kozo; Yoshimoto Shinya; Suemitsu Maki; Morikawa Yoshitada; Yoshinobu Jun; Matsuda Iwao
Source:
The Journal of Physical Chemistry C 2017 v.121 no.5 pp. 2807-2814
ISSN:
1932-7455
Subject:
X-ray photoelectron spectroscopy; adsorption; desorption; dry ice; energy; graphene; silicon carbide; sublimation; van der Waals forces
Abstract:
... The adsorption of CO₂ molecules on monolayer epitaxial graphene on a SiC(0001) surface at 30 K was investigated by temperature-programmed desorption and X-ray photoelectron spectroscopy. The desorption energy of CO₂ on graphene was determined to be (30.1–25.1) ± 1.5 kJ/mol at low coverages and approached the sublimation energy of dry ice (27–25 kJ/mol) with increasing the coverage. The adsorption ...
DOI:
10.1021/acs.jpcc.6b11373

8. Adsorption of Carbon Tetrahalides on Coronene and Graphene

Author:
Ha Miran; Kim Dong Yeon; Li Nannan; Madridejos Jenica Marie L.; Park In Kee; Youn Il Seung; Lee Joonho; Baig Chunggi; Filatov Michael; Min Seung Kyu; Lee Geunsik; Kim Kwang S.
Source:
The Journal of Physical Chemistry C 2017 v.121 no.27 pp. 14968-14974
ISSN:
1932-7455
Subject:
adsorption; benzene; carbon nanotubes; electron transfer; energy; graphene; halogens; ionization; methodology; organic halogen compounds
Abstract:
... Since carbon tetrahalides CX₄ (X = Cl/Br) are adsorbed on carbon nanotubes and graphene sheets, we have studied the structures, adsorption energies, and electronic properties of CX₄ adsorbed on benzene, coronene, and graphene using dispersion corrected density functional theory (DFT) with hybrid functionals. As compared with the benzene–CX₄ complexes (with binding energy of ∼14/15 kJ/mol) where el ...
DOI:
10.1021/acs.jpcc.7b04939

9. Analysis of a Li-Ion Nanobattery with Graphite Anode Using Molecular Dynamics Simulations

Author:
Ponce Victor; Galvez-Aranda Diego E.; Seminario Jorge M.
Source:
The Journal of Physical Chemistry C 2017 v.121 no.23 pp. 12959-12971
ISSN:
1932-7455
Subject:
anodes; cathodes; collectors; electric field; electric power; electrolytes; energy; ethylene; graphene; lithium; lithium batteries; molecular dynamics; simulation models; solvents; temperature
Abstract:
... Molecular dynamics simulations were performed to investigate the initial charging of a Li-ion nanobattery with a graphite anode and lithium hexaflourphosphate (LiPF₆) salt dissolved in ethylene carbonate (CO₃C₂H₄) solvent as the electrolyte solution. The charging was achieved through the application of external electric fields simulating voltage sources. A variety of force fields were combined to ...
DOI:
10.1021/acs.jpcc.7b04190

10. Anatase TiO2 as an Anode Material for Rechargeable Aqueous Aluminum-Ion Batteries: Remarkable Graphene Induced Aluminum Ion Storage Phenomenon

Author:
Lahan Homen; Boruah Ratan; Hazarika Anil; Das Shyamal K.
Source:
The Journal of Physical Chemistry C 2017 v.121 no.47 pp. 26241-26249
ISSN:
1932-7455
Subject:
aluminum; anodes; batteries; diffusivity; electrochemistry; electrolytes; graphene; phase transition; titanium dioxide; viability
Abstract:
... The electrochemical intercalation and extraction of Al³⁺ ion in anatase TiO₂ is illustrated in various aqueous electrolytes in an attempt to demonstrate the viability of TiO₂ as an anode material for rechargeable aqueous aluminum-ion batteries. It is well understood that the primary barrier for diffusion of Al³⁺ ion in TiO₂ is the poor electronic conductivity of TiO₂. It is revealed that a small f ...
DOI:
10.1021/acs.jpcc.7b09494

11. Anisotropic Electronic Structure and Transport Properties of the H-0 Hyperhoneycomb Lattice

Author:
Veríssimo-Alves Marcos; Amorim Rodrigo G.; Martins A. S.
Source:
The Journal of Physical Chemistry C 2017 v.121 no.3 pp. 1928-1933
ISSN:
1932-7455
Subject:
data analysis; electrical properties; graphene; physical chemistry; topology
Abstract:
... Carbon, being one of the most versatile elements of the periodic table, forms solids and molecules with often unusual properties. Recently, a novel family of three-dimensional graphitic carbon structures, the so-called hyperhoneycomb lattices, has been proposed, with the possibility of being topological insulators.1 In this work, we present electronic structure calculations for one member (H-0) of ...
DOI:
10.1021/acs.jpcc.6b10336

12. Anomalous Frictional Behaviors of Ir and Au Tips Sliding on Graphene/Ni(111) Substrate: Density Functional Theory Calculations

Author:
Gao Lei; Ma Yuan; Liu Yanmin; Song Aisheng; Ma Tianbao; Hu Yuanzhong; Su Yanjing; Qiao Lijie
Source:
The Journal of Physical Chemistry C 2017 v.121 no.39 pp. 21397-21404
ISSN:
1932-7455
Subject:
adsorption; atomic force microscopy; energy; friction; gold; graphene; nickel
Abstract:
... The atomic force microscope (AFM) provides a facilitating tool to investigate the atomic-scale friction properties of surfaces through the sliding of the scanning tip; therefore, the interaction between the tip and the surface should play an important role to determine the frictional behaviors. In this study, density functional theory (DFT) calculations have been carried out to perform the pushing ...
DOI:
10.1021/acs.jpcc.7b06303

13. Antiresonances in the Mid-Infrared Vibrational Spectrum of Functionalized Graphene

Author:
Lapointe François; Rousseau Bruno; Aymong Vincent; Nguyen Minh; Biron Maxime; Gaufrès Etienne; Choubak Saman; Han Zheng; Bouchiat Vincent; Desjardins Patrick; Côté Michel; Martel Richard
Source:
The Journal of Physical Chemistry C 2017 v.121 no.16 pp. 9053-9062
ISSN:
1932-7455
Subject:
data analysis; graphene; mathematical models; microscopy; moieties
Abstract:
... We report anomalous antiresonances in the infrared spectra of doped and disordered single layer graphene. Measurements in both reflection microscopy and transmission configurations of samples grafted with halogenophenyl moieties are presented. Asymmetric transparency windows at energies corresponding to phonon modes near the Γ and K points are observed, in contrast to the featureless spectrum of p ...
DOI:
10.1021/acs.jpcc.7b01386

14. Atomic Adsorption on Nitrogenated Holey Graphene

Author:
Tromer Raphael M.; da Luz Marcos G. E.; Ferreira Mauro S.; Pereira Luiz Felipe C.
Source:
The Journal of Physical Chemistry C 2017 v.121 no.5 pp. 3055-3061
ISSN:
1932-7455
Subject:
adsorption; chemical bonding; crystals; graphene; hydrogen; magnetism; nitrogen; oxidation; quantum mechanics; semiconductors; stoichiometry
Abstract:
... Two-dimensional (2D) crystals with C₂N stoichiometry have recently been synthesized. This novel material, dubbed nitrogenated holey graphene (NHG), is a semiconductor unlike pristine graphene. For any novel material, it is fundamental to understand the behaviors of different adatoms on its surface, a process responsible for a rich phenomenology. In this work, we employed first-principles calculati ...
DOI:
10.1021/acs.jpcc.6b10058

15. Atomistic Simulation Protocol for Improved Design of Si–O–C Hybrid Nanostructures as Li-Ion Battery Anodes: ReaxFF Reactive Force Field

Author:
Yeo Byung Chul; Jung Hyun; Lee Hong Woo; Yun Kang-Seop; Kim Hyungjun; Lee Kwang-Ryeol; Han Sang Soo
Source:
The Journal of Physical Chemistry C 2017 v.121 no.42 pp. 23268-23275
ISSN:
1932-7455
Subject:
anodes; carbon nanotubes; electrical conductivity; graphene; lithium batteries; molecular dynamics; nanoparticles; nanowires; silicon
Abstract:
... Recently, silicon–oxygen–carbon hybrid nanostructures have received great attention as a promising anode material for Li-ion batteries, for which their diverse structures can be synthesized. Here, using molecular dynamics (MD) simulations with a reactive force field (ReaxFF), we studied the atomistic lithiation behaviors of sp² carbon-coated Si and SiOₓ nanostructures, such as nanowires (NWs) and ...
DOI:
10.1021/acs.jpcc.7b07095

16. Auger Electrons as Probes for Composite Micro- and Nanostructured Materials: Application to Solid Electrolyte Interphases in Graphite and Silicon-Graphite Electrodes

Author:
Kalaga Kaushik; Shkrob Ilya A.; Haasch Richard T.; Peebles Cameron; Bareño Javier; Abraham Daniel P.
Source:
The Journal of Physical Chemistry C 2017 v.121 no.42 pp. 23333-23346
ISSN:
1932-7455
Subject:
X-ray photoelectron spectroscopy; electrodes; electrolytes; electrons; graphene; microstructure; models; nanoparticles; polymers; scanning electron microscopy; silicon
Abstract:
... In this study, Auger electron spectroscopy (AES) combined with ion sputtering depth profiling, X-ray photoelectron spectroscopy (XPS), and scanning electron microscopy (SEM) have been used in a complementary fashion to examine chemical and microstructural changes in graphite (Gr) and silicon/graphite (Si/Gr) blends contained in the negative electrodes of lithium-ion cells. We demonstrate how AES d ...
DOI:
10.1021/acs.jpcc.7b08279

17. Binding of Polycitydylic Acid to Graphene Oxide: Spectroscopic Study and Computer Modeling

Author:
Karachevtsev Maksym V.; Stepanian Stepan G.; Ivanov Alexander Yu.; Leontiev Victor S.; Valeev Vladimir A.; Lytvyn Oksana S.; Adamowicz Ludwik; Karachevtsev Victor A.
Source:
The Journal of Physical Chemistry C 2017 v.121 no.33 pp. 18221-18233
ISSN:
1932-7455
Subject:
Fourier transform infrared spectroscopy; adsorption; computer simulation; cytosine; graphene; graphene oxide; hydrogen bonding; molecular dynamics; nanomaterials; nanomedicine; nucleic acids; polymers; spectral analysis; thermal stability
Abstract:
... Hybridization of nucleic acids with graphene nanomaterials is of great interest due to its potential application in genosensing and nanomedicine. In this work we study the interaction between polyribocytidylic acid (poly(rC)) and graphene oxide (GO). The study involves comparing the UV absorption spectra of the free polymer and the polymer bonded to graphene oxide and analyzing the vibrational str ...
DOI:
10.1021/acs.jpcc.7b04806

18. Boron-Doped Graphene as a Promising Anode Material for Potassium-Ion Batteries with a Large Capacity, High Rate Performance, and Good Cycling Stability

Author:
Gong Sheng; Wang Qian
Source:
The Journal of Physical Chemistry C 2017 v.121 no.44 pp. 24418-24424
ISSN:
1932-7455
Subject:
anodes; boron; electric power; graphene; lithium batteries; physical chemistry
Abstract:
... Potassium-ion batteries (KIBs), as alternatives to lithium-ion batteries (LIBs), have attracted increasing attention due to the abundance of K in the Earth’s crust. Here, using first-principles calculations, we have found that boron (B)-doped graphene is a promising anode material for KIBs. The studied B₄C₂₈ structure has a large specific capacity of 546 mAh/g, a small migration barrier of 0.07 eV ...
DOI:
10.1021/acs.jpcc.7b07583

19. Buckling of Carbon Honeycombs: A New Mechanism for Molecular Mass Transportation

Author:
Zhang Jin; Wang Chengyuan
Source:
The Journal of Physical Chemistry C 2017 v.121 no.14 pp. 8196-8203
ISSN:
1932-7455
Subject:
graphene; molecular dynamics; molecular weight; nanomaterials; simulation models; van der Waals forces
Abstract:
... Buckling of carbon honeycombs (CHCs) under uniaxial compression is studied based on molecular dynamics simulations. The uniaxial load applied to CHCs finally induces the local buckling associated with the biaxial compression state. This phenomenon originates from the residual stress in the CHCs due to the edge effect of component graphene nanoribbons. Under such a biaxial stress state, CHCs are fo ...
DOI:
10.1021/acs.jpcc.7b00716

20. Capacitive Energy Extraction by Few-Layer Graphene Electrodes

Author:
Lian Cheng; Zhan Cheng; Jiang De-en; Liu Honglai; Wu Jianzhong
Source:
The Journal of Physical Chemistry C 2017 v.121 no.26 pp. 14010-14018
ISSN:
1932-7455
Subject:
activated carbon; capacitance; electrodes; energy; freshwater; graphene; harvesting; methodology; nanopores; physical chemistry; prediction; salinity; seawater
Abstract:
... Capacitive double-layer expansion is a promising technology to harvest energy arising from the salinity difference between freshwater and seawater. Its optimal performance requires a careful selection of the operation potentials and electrode materials. While carbonaceous materials such as graphene and various forms of activated carbons are routinely used as the electrodes, there is little knowled ...
DOI:
10.1021/acs.jpcc.7b02827