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1. Ab Initio Surface Phase Diagrams for Coadsorption of Aromatics and Hydrogen on the Pt(111) Surface

Author:
Ferguson, Glen Allen; Vorotnikov, Vassili; Wunder, Nicholas; Clark, Jared; Gruchalla, Kenny; Bartholomew, Timothy; Robichaud, David J.; Beckham, Gregg T.
Source:
The Journal of Physical Chemistry C 2016 v.120 no.46 pp. 26249-26258
ISSN:
1932-7455
Subject:
Internet; adsorption; biofuels; catalysts; energy; guaiacol; hydrogen; hydrogenation; mechanistic models; phenol; physical phases; prediction; pyrolysis; temperature; thermodynamics
Abstract:
... Supported metal catalysts are commonly used for the hydrogenation and deoxygenation of biomass-derived aromatic compounds in catalytic fast pyrolysis. To date, the substrate–adsorbate interactions under reaction conditions crucial to these processes remain poorly understood, yet understanding this is critical to constructing detailed mechanistic models of the reactions important to catalytic fast ...
DOI:
10.1021/acs.jpcc.6b07057

2. A Combined Energy-Force Fitting Procedure to Develop DFT-Based Force Fields

Author:
Gabrieli, Andrea; Sant, Marco; Demontis, Pierfranco; Suffritti, Giuseppe B.
Source:
The Journal of Physical Chemistry C 2016 v.120 no.46 pp. 26309-26319
ISSN:
1932-7455
Subject:
argon (noble gases); energy; models; physical chemistry
Abstract:
... A general method to develop accurate force fields from density functional theory (DFT) computations in periodic systems is here presented. The novelty of the method consists of the inclusion of both potential energy and forces in the same fit, by using an automated procedure to balance the relative weight of the two quantities. A thorough analysis of the method capabilities is carried out by model ...
DOI:
10.1021/acs.jpcc.6b08163

3. Adsorption and Electrochemical Polymerization of Pyrrole on Au(100) Electrodes as Examined by In Situ Scanning Tunneling Microscopy

Author:
Khairunnisa, Alda; Liao, Weichen; Yau, Shuehlin
Source:
The Journal of Physical Chemistry C 2016 v.120 no.46 pp. 26425-26434
ISSN:
1932-7455
Subject:
adsorption; anions; conformational isomers; electrochemistry; electrodes; gold; image analysis; models; oxidation; pH; perchloric acid; polymerization; potassium sulfate; pyrroles; scanning tunneling microscopy; sulfuric acid
Abstract:
... Despite many efforts studying polypyrrole (PPy) with scanning probe techniques in the past several decades, its molecular structure and conformation have been elusive. This study presents the first atomic and molecular-resolution scanning tunneling microscopy (STM) images of pyrrole (Py) and PPy electrochemically produced on bare and iodine-modified Au(100) electrodes in pH 1 and 4 sulfate media. ...
DOI:
10.1021/acs.jpcc.6b09668

4. An Ordered Mixed Oxide Monolayer Formed by Iron Segregation on Rutile-TiO2(011): Structural Determination by X-ray Photoelectron Diffraction

Author:
Halpegamage, Sandamali; Bignardi, Luca; Lacovig, Paolo; Kramer, Alan; Wen, Zhan-Hui; Gong, Xue-Qing; Lizzit, Silvano; Batzill, Matthias
Source:
The Journal of Physical Chemistry C 2016 v.120 no.46 pp. 26414-26424
ISSN:
1932-7455
Subject:
X-radiation; X-ray photoelectron spectroscopy; annealing; energy; iron; models; oxygen; physical chemistry; titanium dioxide; vapors
Abstract:
... Iron impurities in the rutile-TiO₂(011) surface can result in the formation of an ordered, ternary iron–titanium oxide monolayer. Here the FeTi₂O₅ mixed oxide monolayer predicted by DFT simulations is confirmed by synchrotron based angle scanned X-ray photoelectron diffraction (XPD) studies. The ternary oxide monolayer has been synthesized on rutile-TiO₂(011) substrate via two different experiment ...
DOI:
10.1021/acs.jpcc.6b09651

5. Area-Selective Atomic Layer Deposition Using an Inductively Coupled Plasma Polymerized Fluorocarbon Layer: A Case Study for Metal Oxides

Author:
Haider, Ali; Deminskyi, Petro; Khan, Talha M.; Eren, Hamit; Biyikli, Necmi
Source:
The Journal of Physical Chemistry C 2016 v.120 no.46 pp. 26393-26401
ISSN:
1932-7455
Subject:
X-ray photoelectron spectroscopy; aluminum oxide; case studies; contact angle; films (materials); hydrophobicity; perfluorocarbons; physical chemistry; polymerization; scanning electron microscopy; silicon; zinc oxide
Abstract:
... Area-selective atomic layer deposition (AS-ALD) has attracted immense attention in recent years for self-aligned accurate pattern placement with subnanometer thickness control. Here, we demonstrate a methodology to achieve AS-ALD by using inductively couple plasma (ICP) grown fluorocarbon polymer film as hydrophobic blocking layer for selective deposition. Our approach has been tested for metal-ox ...
DOI:
10.1021/acs.jpcc.6b09406

6. Carbon Dioxide Reduction in Room-Temperature Ionic Liquids: The Effect of the Choice of Electrode Material, Cation, and Anion

Author:
Tanner, Eden E. L.; Batchelor-McAuley, Christopher; Compton, Richard G.
Source:
The Journal of Physical Chemistry C 2016 v.120 no.46 pp. 26442-26447
ISSN:
1932-7455
Subject:
ambient temperature; anions; carbon; carbon dioxide; cations; electrodes; gold; ionic liquids; physical chemistry; platinum; silver
Abstract:
... The electroreduction of carbon dioxide is systematically investigated in room-temperature ionic liquids (RTILs) to establish the effect of the electrode material, the cation, and the anion on the mechanism of reduction. Silver, gold, platinum, and glassy carbon macroelectrodes are investigated using cyclic voltammetry in 1-butyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide ([Bmim][NTf₂]). ...
DOI:
10.1021/acs.jpcc.6b10564

7. Chemoselective Reactivity of Bifunctional Cyclooctynes on Si(001)

Author:
Reutzel, Marcel; Münster, Niels; Lipponer, Marcus A.; Länger, Christian; Höfer, Ulrich; Koert, Ulrich; Dürr, Michael
Source:
The Journal of Physical Chemistry C 2016 v.120 no.46 pp. 26284-26289
ISSN:
1932-7455
Subject:
adsorption; chemical bonding; chemoselectivity; moieties; semiconductors; silicon
Abstract:
... Controlled organic functionalization of silicon surfaces as an integral part of semiconductor technology offers new perspectives for a wide range of applications. The high reactivity of the silicon dangling bonds, however, presents a major hindrance for the first basic reaction step of such a functionalization, that is, the chemoselective attachment of bifunctional organic molecules on the pristin ...
DOI:
10.1021/acs.jpcc.6b07501

8. C2H2-Induced Surface Restructuring of Pd–Ag Catalysts: Insights from Theoretical Modeling

Author:
Vignola, Emanuele; Steinmann, Stephan N.; Vandegehuchte, Bart D.; Curulla, Daniel; Sautet, Philippe
Source:
The Journal of Physical Chemistry C 2016 v.120 no.46 pp. 26320-26327
ISSN:
1932-7455
Subject:
Gibbs free energy; acetylene; alloys; catalysts; energy; hydrogenation; mechanics; models; palladium; physical chemistry; silver; temperature
Abstract:
... In this paper, the influence of acetylene chemisorption on the equilibrium distribution of atoms in the (111) surface layer of Pd–Ag alloys is studied. All possible surface layer compositions are considered from a statistical mechanics based model with parameters determined from first-principles computations. Surface restructuring is investigated at three different temperatures. In conditions rele ...
DOI:
10.1021/acs.jpcc.6b08524

9. Copolymers Comprising Monomers with Various Dipoles and Quadrupole as Active Material in Organic Field Effect Transistors

Author:
Singh, Saumya; Chithiravel, Sundaresan; Krishnamoorthy, Kothandam
Source:
The Journal of Physical Chemistry C 2016 v.120 no.46 pp. 26199-26205
ISSN:
1932-7455
Subject:
composite polymers; moieties; spectral analysis; thermal stability; transistors
Abstract:
... Copolymers of 4,4-difluoro-4-borata-3a-azonia-4a-aza-s-indacene (BODIPY) and diketopyrrolopyrrole (DPP) were synthesized. The BODIPY has a permanent dipole and the DPP has a quadrupole. The dipole and the quadrupole in the monomers are expected to bring the polymers closer and to improve the charge-transport properties. By judicious choice of these monomers, the electron wave function is evenly di ...
DOI:
10.1021/acs.jpcc.6b08225

10. Covalent Functionalization of GaP(110) Surfaces via a Staudinger-Type Reaction with Perfluorophenyl Azide

Author:
M. Ugeda, Miguel; Bradley, Aaron J.; Rodrigo, Lucía; Yu, Min; Liu, Wenjun; Doak, Peter; Riss, Alexander; Neaton, Jeffrey B.; Tilley, T. Don; Pérez, Rubén; Crommie, Michael F.
Source:
The Journal of Physical Chemistry C 2016 v.120 no.46 pp. 26448-26452
ISSN:
1932-7455
Subject:
ambient temperature; annealing; azides; chemical bonding; chemical reactions; imides; nitrides; organofluorine compounds; phosphine; scanning tunneling microscopy; semiconductors
Abstract:
... Despite the markedly low chemical reactivity of the nonpolar (110) surfaces of III–V semiconductors, the covalent functionalization of GaP(110) surfaces with perfluorophenyl azide (PFPA) molecules by a Staudinger-type reaction occurs only slightly above room temperature (325 K). Scanning tunneling microscopy observations, combined with density functional theory calculations, support the formation ...
DOI:
10.1021/acs.jpcc.6b10691

11. C-Plane Sapphire and Catalyst Confinement Enable Wafer-Scale High-Quality Graphene Growth

Author:
Lampert, Lester F.; Caudillo, Roman; Lindner, Thomas; Jiao, Jun
Source:
The Journal of Physical Chemistry C 2016 v.120 no.46 pp. 26498-26507
ISSN:
1932-7455
Subject:
Raman spectroscopy; X-ray diffraction; catalysts; copper; graphene; hydrogen; physical chemistry; silica; transistors; wafers
Abstract:
... Herein we report a systematic study elucidating the role of H₂ in wafer-scale graphene synthesis on a Cu thin film using catalyst confinement (CC) and a C-plane sapphire substrate. Our process results in extremely flat and wrinkle-free graphene when coupled with a dry transfer process. The role of H₂ was investigated by variation of the H₂:CH₄ flow ratio that, when optimized, was able to mitigate ...
DOI:
10.1021/acs.jpcc.6b06459

12. Electronic Properties of Carbon Nanotubes Intercalated with Li+ and Mg2+: Effects of Ion Charge and Ion Solvation

Author:
Korsun, Oleksandr M.; Kalugin, Oleg N.; Prezhdo, Oleg V.
Source:
The Journal of Physical Chemistry C 2016 v.120 no.46 pp. 26514-26521
ISSN:
1932-7455
Subject:
carbon nanotubes; cations; energy; entropy; ethylene; lithium; magnesium; mass spectrometry; molecular dynamics; simulation models; topology
Abstract:
... The influence of bare and solvated cations imbedded inside single-walled carbon nanotubes (SWCNTs) on the SWCNT electronic properties is studied by ab initio electronic structure calculations. The roles of ion charge and ion solvation are investigated by comparing Li⁺ vs Mg²⁺ and Li⁺ vs its solvatocomplex with two ethylene carbonate (EC) molecules, [Li(EC)₂]⁺. Two achiral nanotubes with similar ra ...
DOI:
10.1021/acs.jpcc.6b07496

13. Few-Layer Fe3(PO4)2·8H2O: Novel H-Bonded 2D Material and Its Abnormal Electronic Properties

Author:
Li, Sibai; Quhe, Ruge; Weng, Mouyi; Feng, Yancong; Zuo, Yunxing; Xiao, Weiji; Zheng, Jiaxin; Lu, Jing; Pan, Feng
Source:
The Journal of Physical Chemistry C 2016 v.120 no.46 pp. 26278-26283
ISSN:
1932-7455
Subject:
hydrogen bonding; phosphates; van der Waals forces
Abstract:
... Using first-principles calculations, we study the structural and electronic properties of a new layered hydrogen-bonded 2D material Fe₃(PO₄)₂·8H₂O. Interestingly, unlike other common 2D materials, such as layered van der Waals 2D materials, the band gap of 2D Fe₃(PO₄)₂·8H₂O-(010)-(1 × 1) is smaller than bulk Fe₃(PO₄)₂·8H₂O, which does not obey the normal quantum confinement effect and can be attri ...
DOI:
10.1021/acs.jpcc.6b07481

14. Formation of Copper Nanoparticles in LTL Nanosized Zeolite: Kinetics Study

Author:
Kharchenko, Anastasia; Lebedev, Oleg I.; Zholobenko, Vladimir; de Waele, Vincent; Mintova, Svetlana
Source:
The Journal of Physical Chemistry C 2016 v.120 no.46 pp. 26300-26308
ISSN:
1932-7455
Subject:
X-ray diffraction; copper; copper nanoparticles; hydrazine; nanocrystals; nitrogen; reducing agents; sorption; transmission electron microscopy; triethylamine; ultraviolet-visible spectroscopy; zeolites
Abstract:
... The kinetics of formation of copper nanoparticles in LTL type nanosized zeolite (Cu⁰-LTL) was investigated. The water suspensions containing copper ion exchanged zeolite crystals (Cu²⁺-LTL) were treated with three reducing agents (hydrazine monohydrate, triethylamine, and sodium borohydride) under identical conditions. With triethylamine, copper particles (Cu⁰ NPs) were not formed, while with sodi ...
DOI:
10.1021/acs.jpcc.6b08045

15. Imaging Single Molecular Machines Attached with Two BODIPY Dyes at the Air–Solid Interface: High Probability of Single-Step-Like Photobleaching and Nonscaling Intensity

Author:
Jin, Tao; García-López, Víctor; Chen, Fang; Tour, James; Wang, Gufeng
Source:
The Journal of Physical Chemistry C 2016 v.120 no.46 pp. 26522-26531
ISSN:
1932-7455
Subject:
dyes; energy transfer; fluorescence; fluorescence microscopy; image analysis; models; monitoring; photobleaching; photostability; physical chemistry; probability
Abstract:
... Single-molecule fluorescence microscopy (SMFM) is a powerful technique in monitoring single molecular machine actions at ambient conditions. To improve the fluorescence intensity and photostability, one strategy is to attach multiple dyes to the same single molecular machine. However, it is unclear how the fluorescence property of the dyes will change when multiple dyes are compacted into the same ...
DOI:
10.1021/acs.jpcc.6b07518

16. Induced Aggregation of Steric Stabilizing Anionic-Rich 2-Amino-3-chloro-5-trifluoromethylpyridine on CeO2 QDs: Surface Charge and Electro-Osmotic Flow Analysis

Author:
Arumugam, Divya; Thangapandian, Mathavan; Jayaram, Archana; Okram, Gunadhor Singh; Lalla, Niranjan Prasad; Amirtham, Milton Franklin Benial
Source:
The Journal of Physical Chemistry C 2016 v.120 no.46 pp. 26544-26555
ISSN:
1932-7455
Subject:
Fourier transform infrared spectroscopy; X-ray diffraction; adsorption; anions; ceric oxide; coatings; electric field; electroosmosis; electrophoresis; ionic strength; moieties; nanoparticles; nitrogen; organic matter; organofluorine compounds; photoluminescence; pyridines; quantum dots; reflectance spectroscopy; transmission electron microscopy; zeta potential
Abstract:
... Manufacturing quantum dots (QDs) and their suspensions through incorporation of surface coatings can have enormous attention in manipulating surface properties such as size, shape, and structure. The surface of engineered QDs capped by the adsorption of organic matter is known for strongly influencing their physicochemical properties, which is very useful for many biomedical and technological appl ...
DOI:
10.1021/acs.jpcc.6b09082

17. Interfacial Resistance and Length-Dependent Transport Diffusivities in Carbon Nanotubes

Author:
Liu, Lang; Nicholson, David; Bhatia, Suresh K.
Source:
The Journal of Physical Chemistry C 2016 v.120 no.46 pp. 26363-26373
ISSN:
1932-7455
Subject:
adsorption; carbon nanotubes; desorption; diffusivity; endothermy; heat production; methane; molecular dynamics; nanopores
Abstract:
... We investigate the transport diffusion of methane at 300 K in a series of short (10, 10) carbon nanotubes with length of up to 100 nm, using a novel equilibrium molecular dynamics simulation (EMD) method. The calculated transport diffusivities for methane in the short CNTs were validated by gravity-driven nonequilibrium molecular dynamics (NEMD) simulations. Because of the dominant interfacial res ...
DOI:
10.1021/acs.jpcc.6b09136

18. Laser Direct Writing of Silver Nanowire with Amino Acids-Assisted Multiphoton Photoreduction

Author:
Ren, Xue-Liang; Zheng, Mei-Ling; Jin, Feng; Zhao, Yuan-Yuan; Dong, Xian-Zi; Liu, Jie; Yu, Hong; Duan, Xuan-Ming; Zhao, Zhen-Sheng
Source:
The Journal of Physical Chemistry C 2016 v.120 no.46 pp. 26532-26538
ISSN:
1932-7455
Subject:
aqueous solutions; leucine; nanowires; photonics; physical chemistry; proline; silver; valine
Abstract:
... We have demonstrated an approach of silver nanostructure microfabrication by femtosecond laser direct writing of silver ion aqueous solution containing biocompatible amino acids with different molecular architectures. The amino acids-assisted multiphoton photoreduction (MPR) lowers the incident femtosecond laser threshold to 0.32 mW for glycine, 0.72 mW for valine, 0.6 mW for proline, and 0.35 mW ...
DOI:
10.1021/acs.jpcc.6b08395

19. MARTINI Coarse-Grained Model of Solid–Liquid Interface

Author:
Falsafi, Ali; Nejat Pishkenari, Hossein
Source:
The Journal of Physical Chemistry C 2016 v.120 no.46 pp. 26259-26269
ISSN:
1932-7455
Subject:
atomic force microscopy; laboratory equipment; models; oils; physical chemistry; physics
Abstract:
... Capillary driven motion of fluids is responsible for many natural phenomena and effective on several industrial applications. By way of illustration, consider water remediation and oil recovery, as well as the operation of some laboratory equipment such as trolling mode atomic force microscopy. Experimental study of formation of meniscus layer as a capillary driven motion in scales smaller than mi ...
DOI:
10.1021/acs.jpcc.6b07159

20. Modulating FRET in Organic–Inorganic Nanohybrids for Light Harvesting Applications

Author:
Gopi, Arun; Lingamoorthy, Sivasankaran; Soman, Suraj; Yoosaf, Karuvath; Haridas, Reethu; Das, Suresh
Source:
The Journal of Physical Chemistry C 2016 v.120 no.46 pp. 26569-26578
ISSN:
1932-7455
Subject:
absorption; dyes; energy transfer; nanohybrids; nanoparticles; photovoltaic cells
Abstract:
... The energy transfer efficiencies of organic–inorganic nanohybrids comprised of two structurally similar squaraine dyes and CdSe nanoparticles were studied in detail and compared. Carbazole based unsymmetrical squaraine dyes (CTSQ-1 and CTSQ-2) having modified absorption characteristics were considered for modulating the effect of the overlap integral on energy transfer rate with the designed QDs. ...
DOI:
10.1021/acs.jpcc.6b09867