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- 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
-
http://dx.doi.org/10.1021%2Facs.jpcc.6b07057
- 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
-
http://dx.doi.org/10.1021%2Facs.jpcc.6b08163
- 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
-
http://dx.doi.org/10.1021%2Facs.jpcc.6b09668
- 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
-
http://dx.doi.org/10.1021%2Facs.jpcc.6b09651
- 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
-
http://dx.doi.org/10.1021%2Facs.jpcc.6b09406
- 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
-
http://dx.doi.org/10.1021%2Facs.jpcc.6b10564
- 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
-
http://dx.doi.org/10.1021%2Facs.jpcc.6b07501
- 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
-
http://dx.doi.org/10.1021%2Facs.jpcc.6b08524
- 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
-
http://dx.doi.org/10.1021%2Facs.jpcc.6b08225
- 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
-
http://dx.doi.org/10.1021%2Facs.jpcc.6b10691
- 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
-
http://dx.doi.org/10.1021%2Facs.jpcc.6b06459
- 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
-
http://dx.doi.org/10.1021%2Facs.jpcc.6b07496
- 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
-
http://dx.doi.org/10.1021%2Facs.jpcc.6b07481
- 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
-
http://dx.doi.org/10.1021%2Facs.jpcc.6b08045
- 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
-
http://dx.doi.org/10.1021%2Facs.jpcc.6b07518
- 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
-
http://dx.doi.org/10.1021%2Facs.jpcc.6b09082
- 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
-
http://dx.doi.org/10.1021%2Facs.jpcc.6b09136
- 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
-
http://dx.doi.org/10.1021%2Facs.jpcc.6b08395
- 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
-
http://dx.doi.org/10.1021%2Facs.jpcc.6b07159
- 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
-
http://dx.doi.org/10.1021%2Facs.jpcc.6b09867