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Journal of Physical Chemistry. C, Nanomaterials and Interfaces

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https://www.readbyqxmd.com/read/28413570/role-of-adsorbed-water-on-charge-carrier-dynamics-in-photoexcited-tio2
#1
Anton Litke, Yaqiong Su, Ionut Tranca, Thomas Weber, Emiel J M Hensen, Jan P Hofmann
Overall photocatalytic water splitting is one of the most sought after processes for sustainable solar-to-chemical energy conversion. The efficiency of this process strongly depends on charge carrier recombination and interaction with surface adsorbates at different time scales. Here, we investigated how hydration of TiO2 P25 affects dynamics of photogenerated electrons at the millisecond to minute time scale characteristic for chemical reactions. We used rapid scan diffuse-reflectance infrared Fourier transform spectroscopy (DRIFTS)...
April 6, 2017: Journal of Physical Chemistry. C, Nanomaterials and Interfaces
https://www.readbyqxmd.com/read/28408968/effect-of-ring-strain-on-the-charge-transport-of-a-robust-norbornadiene-quadricyclane-based-molecular-photoswitch
#2
Behabitu E Tebikachew, Haipeng B Li, Alessandro Pirrotta, Karl Börjesson, Gemma C Solomon, Joshua Hihath, Kasper Moth-Poulsen
Integrating functional molecules into single-molecule devices is a key step toward the realization of future computing machines based on the smallest possible components. In this context, photoswitching molecules that can make a transition between high and low conductivity in response to light are attractive candidates. Here we present the synthesis and conductance properties of a new type of robust molecular photothermal switch based on the norbornadiene (NB)-quadricyclane (QC) system. The transport through the molecule in the ON state is dominated by a pathway through the π-conjugated system, which is no longer available when the system is switched to the OFF state...
April 6, 2017: Journal of Physical Chemistry. C, Nanomaterials and Interfaces
https://www.readbyqxmd.com/read/28413569/adsorption-and-dissociation-of-co2-on-ru-0001
#3
M Pachecka, J M Sturm, C J Lee, F Bijkerk
The adsorption and dissociation of carbon dioxide on a Ru(0001) single crystal surface was investigated by reflection-absorption infrared spectroscopy (RAIRS) and temperature-programmed desorption (TPD) spectroscopy for CO2 adsorbed at 85 K. RAIRS spectroscopy shows that the adsorption of CO2 on a Ru(0001) single crystal is partially dissociative, resulting in CO2 and CO. The CO vibrational mode was also observed to split into two distinct modes, indicating two general populations of CO present at the surface...
March 30, 2017: Journal of Physical Chemistry. C, Nanomaterials and Interfaces
https://www.readbyqxmd.com/read/28413568/triphenylamine-based-push-pull-molecule-for-photovoltaic-applications-from-synthesis-to-ultrafast-device-photophysics
#4
Oleg V Kozlov, Xiaomeng Liu, Yuriy N Luponosov, Alexander N Solodukhin, Victoria Y Toropynina, Jie Min, Mikhail I Buzin, Svetlana M Peregudova, Christoph J Brabec, Sergei A Ponomarenko, Maxim S Pshenichnikov
Small push-pull molecules attract much attention as prospective donor materials for organic solar cells (OSCs). By chemical engineering, it is possible to combine a number of attractive properties such as broad absorption, efficient charge separation, and vacuum and solution processabilities in a single molecule. Here we report the synthesis and early time photophysics of such a molecule, TPA-2T-DCV-Me, based on the triphenylamine (TPA) donor core and dicyanovinyl (DCV) acceptor end group connected by a thiophene bridge...
March 30, 2017: Journal of Physical Chemistry. C, Nanomaterials and Interfaces
https://www.readbyqxmd.com/read/28392884/generalizing-extending-and-maximizing-nitrogen-15-hyperpolarization-induced-by-parahydrogen-in-reversible-exchange
#5
Johannes F P Colell, Angus W J Logan, Zijian Zhou, Roman V Shchepin, Danila A Barskiy, Gerardo X Ortiz, Qiu Wang, Steven J Malcolmson, Eduard Y Chekmenev, Warren S Warren, Thomas Theis
Signal Amplification by Reversible Exchange (SABRE) is a fast and convenient NMR hyperpolarization method that uses cheap and readily available para-hydrogen as a hyperpolarization source. SABRE can hyperpolarize protons and heteronuclei. Here we focus on the heteronuclear variant introduced as SABRE-SHEATH (SABRE in SHield Enables Alignment Transfer to Heteronuclei) and nitrogen-15 targets in particular. We show that (15)N-SABRE works more efficiently and on a wider range of substrates than (1)H-SABRE, greatly generalizing the SABRE approach...
March 30, 2017: Journal of Physical Chemistry. C, Nanomaterials and Interfaces
https://www.readbyqxmd.com/read/28286598/polarizable-force-fields-for-co2-and-ch4-adsorption-in-m-mof-74
#6
Tim M Becker, Jurn Heinen, David Dubbeldam, Li-Chiang Lin, Thijs J H Vlugt
The family of M-MOF-74, with M = Co, Cr, Cu, Fe, Mg, Mn, Ni, Ti, V, and Zn, provides opportunities for numerous energy related gas separation applications. The pore structure of M-MOF-74 exhibits a high internal surface area and an exceptionally large adsorption capacity. The chemical environment of the adsorbate molecule in M-MOF-74 can be tuned by exchanging the metal ion incorporated in the structure. To optimize materials for a given separation process, insights into how the choice of the metal ion affects the interaction strength with adsorbate molecules and how to model these interactions are essential...
March 2, 2017: Journal of Physical Chemistry. C, Nanomaterials and Interfaces
https://www.readbyqxmd.com/read/28286597/extending-the-lifetime-of-hyperpolarized-propane-gas-through-reversible-dissolution
#7
Dudari B Burueva, Alexey S Romanov, Oleg G Salnikov, Vladimir V Zhivonitko, Yu-Wen Chen, Danila A Barskiy, Eduard Y Chekmenev, Dennis W Hwang, Kirill V Kovtunov, Igor V Koptyug
Hyperpolarized (HP) propane produced by the parahydrogen-induced polarization (PHIP) technique has been recently introduced as a promising contrast agent for functional lung magnetic resonance (MR) imaging. However, its short lifetime due to a spin-lattice relaxation time T1 of less than 1 s in the gas phase is a significant translational challenge for its potential biomedical applications. The previously demonstrated approach for extending the lifetime of the HP propane state through long-lived spin states allows the HP propane lifetime to be increased by a factor of ∼3...
March 2, 2017: Journal of Physical Chemistry. C, Nanomaterials and Interfaces
https://www.readbyqxmd.com/read/28286596/confinement-effects-for-lithium-borohydride-comparing-silica-and-carbon-scaffolds
#8
Suwarno, Peter Ngene, Angeloclaudio Nale, Tamara M Eggenhuisen, Martin Oschatz, Jan Peter Embs, Arndt Remhof, Petra E de Jongh
LiBH4 is a promising material for hydrogen storage and as a solid-state electrolyte for Li ion batteries. Confining LiBH4 in porous scaffolds improves its hydrogen desorption kinetics, reversibility, and Li(+) conductivity, but little is known about the influence of the chemical nature of the scaffold. Here, quasielastic neutron scattering and calorimetric measurements were used to study support effects for LiBH4 confined in nanoporous silica and carbon scaffolds. Pore radii were varied from 8 Å to 20 nm, with increasing confinement effects observed with decreasing pore size...
March 2, 2017: Journal of Physical Chemistry. C, Nanomaterials and Interfaces
https://www.readbyqxmd.com/read/28316756/photon-reabsorption-in-mixed-cspbcl3-cspbi3-perovskite-nanocrystal-films-for-light-emitting-diodes
#9
Nathaniel J L K Davis, Francisco J de la Peña, Maxim Tabachnyk, Johannes M Richter, Robin D Lamboll, Edward P Booker, Florencia Wisnivesky Rocca Rivarola, James T Griffiths, Caterina Ducati, S Matthew Menke, Felix Deschler, Neil C Greenham
Cesium lead halide nanocrystals, CsPbX3 (X = Cl, Br, I), exhibit photoluminescence quantum efficiencies approaching 100% without the core-shell structures usually used in conventional semiconductor nanocrystals. These high photoluminescence efficiencies make these crystals ideal candidates for light-emitting diodes (LEDs). However, because of the large surface area to volume ratio, halogen exchange between perovskite nanocrystals of different compositions occurs rapidly, which is one of the limiting factors for white-light applications requiring a mixture of different crystal compositions to achieve a broad emission spectrum...
February 23, 2017: Journal of Physical Chemistry. C, Nanomaterials and Interfaces
https://www.readbyqxmd.com/read/28303168/nayf4-er-3-yb-3-sio2-core-shell-upconverting-nanocrystals-for-luminescence-thermometry-up-to-900-k
#10
Robin G Geitenbeek, P Tim Prins, Wiebke Albrecht, Alfons van Blaaderen, Bert M Weckhuysen, Andries Meijerink
The rapid development of nanomaterials with unique size-tunable properties forms the basis for a variety of new applications, including temperature sensing. Luminescent nanoparticles (NPs) have demonstrated potential as sensitive nanothermometers, especially in biological systems. Their small size offers the possibility of mapping temperature profiles with high spatial resolution. The temperature range is however limited, which prevents use in high-temperature applications such as, for example, nanoelectronics, thermal barrier coatings, and chemical reactors...
February 16, 2017: Journal of Physical Chemistry. C, Nanomaterials and Interfaces
https://www.readbyqxmd.com/read/28217243/structure-and-oxidation-behavior-of-nickel-nanoparticles-supported-by-ysz-111
#11
V Vonk, N Khorshidi, A Stierle
Nickel nanoparticles supported by the yttria-stabilized zirconia (111) surface show several preferential epitaxial relationships, as revealed by in situ X-ray diffraction. The two main nanoparticle orientations are found to have their [111] direction parallel to the substrate surface normal and ∼41.3 degrees tilted from this direction. The former orientation is described by a cube-on-cube stacking at the oxide-metal interface and the latter by a so-called coherent tilt strain-relieving mechanism, which is hitherto unreported for nanoparticles in literature...
February 9, 2017: Journal of Physical Chemistry. C, Nanomaterials and Interfaces
https://www.readbyqxmd.com/read/28217242/investigating-state-restriction-in-fluorescent-protein-fret-using-time-resolved-fluorescence-and-anisotropy
#12
Thomas S Blacker, WeiYue Chen, Edward Avezov, Richard J Marsh, Michael R Duchen, Clemens F Kaminski, Angus J Bain
Most fluorescent proteins exhibit multiexponential fluorescence decays, indicating a heterogeneous excited state population. FRET between fluorescent proteins should therefore involve multiple energy transfer pathways. We recently demonstrated the FRET pathways between EGFP and mCherry (mC), upon the dimerization of 3-phosphoinositide dependent protein kinase 1 (PDK1), to be highly restricted. A mechanism for FRET restriction based on a highly unfavorable κ(2) orientation factor arising from differences in donor-acceptor transition dipole moment angles in a far from coplanar and near static interaction geometry was proposed...
January 26, 2017: Journal of Physical Chemistry. C, Nanomaterials and Interfaces
https://www.readbyqxmd.com/read/28154618/epr-and-structural-characterization-of-water-soluble-mn-2-doped-si-nanoparticles
#13
Tonya M Atkins, Jeffrey H Walton, Mani P Singh, Shreyashi Ganguly, Oliver Janka, Angelique Y Louie, Susan M Kauzlarich
Water-soluble poly(allylamine) Mn(2+)-doped Si (SiMn) nanoparticles (NPs) were prepared and show promise for biologically related applications. The nanoparticles show both strong photoluminescence and good magnetic resonance contrast imaging. The morphology and average diameter were obtained through transmission electron microscopy (TEM) and high-resolution transmission electron microscopy (HRTEM); spherical crystalline Si NPs with an average diameter of 4.2 ± 0.7 nm were observed. The doping maximum obtained through this process was an average concentration of 0...
January 26, 2017: Journal of Physical Chemistry. C, Nanomaterials and Interfaces
https://www.readbyqxmd.com/read/28127415/rational-design-of-a-low-cost-high-performance-metal-organic-framework-for-hydrogen-storage-and-carbon-capture
#14
Matthew Witman, Sanliang Ling, Andrzej Gladysiak, Kyriakos C Stylianou, Berend Smit, Ben Slater, Maciej Haranczyk
We present the in silico design of a MOF-74 analogue, hereon known as M2(DHFUMA) [M = Mg, Fe, Co, Ni, Zn], with enhanced small-molecule adsorption properties over the original M2(DOBDC) series. Constructed from 2,3-dihydroxyfumarate (DHFUMA), an aliphatic ligand which is smaller than the aromatic 2,5-dioxidobenzene-1,4-dicarboxylate (DOBDC), the M2(DHFUMA) framework has a reduced channel diameter, resulting in higher volumetric density of open metal sites and significantly improved volumetric hydrogen (H2) storage potential...
January 19, 2017: Journal of Physical Chemistry. C, Nanomaterials and Interfaces
https://www.readbyqxmd.com/read/28298951/quantifying-thermal-disorder-in-metal-organic-frameworks-lattice-dynamics-and-molecular-dynamics-simulations-of-hybrid-formate-perovskites
#15
Katrine L Svane, Aron Walsh
Hybrid organic-inorganic materials are mechanically soft, leading to large thermoelastic effects which can affect properties such as electronic structure and ferroelectric ordering. Here we use a combination of ab initio lattice dynamics and molecular dynamics to study the finite temperature behavior of the hydrazinium and guanidinium formate perovskites, [NH2NH3][Zn(CHO2)3] and [C(NH2)3][Zn(CHO2)3]. Thermal displacement parameters and ellipsoids computed from the phonons and from molecular dynamics trajectories are found to be in good agreement...
January 12, 2017: Journal of Physical Chemistry. C, Nanomaterials and Interfaces
https://www.readbyqxmd.com/read/28191270/a-close-look-at-the-structure-of-the-tio2-aptes-interface-in-hybrid-nanomaterials-and-its-degradation-pathway-an-experimental-and-theoretical-study
#16
Daniela Meroni, Leonardo Lo Presti, Giovanni Di Liberto, Michele Ceotto, Robert G Acres, Kevin C Prince, Roberto Bellani, Guido Soliveri, Silvia Ardizzone
The surface functionalization of TiO2-based materials with alkylsilanes is attractive in several cutting-edge applications, such as photovoltaics, sensors, and nanocarriers for the controlled release of bioactive molecules. (3-Aminopropyl)triethoxysilane (APTES) is able to self-assemble to form monolayers on TiO2 surfaces, but its adsorption geometry and solar-induced photodegradation pathways are not well understood. We here employ advanced experimental (XPS, NEXAFS, AFM, HR-TEM, and FT-IR) and theoretical (plane-wave DFT) tools to investigate the preferential interaction mode of APTES on anatase TiO2...
January 12, 2017: Journal of Physical Chemistry. C, Nanomaterials and Interfaces
https://www.readbyqxmd.com/read/28127414/interrelation-of-aromaticity-and-conductivity-of-graphene-dots-antidots-and-related-nanostructures
#17
Aristides D Zdetsis, E N Economou
It is illustrated and computationally verified by ab initio density functional theory and simple but powerful order-of-magnitude arguments, based on deformation energy ΔEdef in relation to the uncertainty principle, that the conductivity and aromaticity of graphene and graphene-based structures, such as graphene dots, antidots, and nanoribbons, are negatively interrelated for π aromatic structures, in agreement with recent experimental data. However, for σ aromaticity, the interrelation could be positive, especially for extended periodic structures...
December 29, 2016: Journal of Physical Chemistry. C, Nanomaterials and Interfaces
https://www.readbyqxmd.com/read/28066517/nmr-slic-sensing-of-hydrogenation-reactions-using-parahydrogen-in-low-magnetic-fields
#18
Danila A Barskiy, Oleg G Salnikov, Roman V Shchepin, Matthew A Feldman, Aaron M Coffey, Kirill V Kovtunov, Igor V Koptyug, Eduard Y Chekmenev
Parahydrogen-induced polarization (PHIP) is an NMR hyperpolarization technique that increases nuclear spin polarization by orders of magnitude, and it is particularly well-suited to study hydrogenation reactions. However, the use of high-field NMR spectroscopy is not always possible, especially in the context of potential industrial-scale reactor applications. On the other hand, the direct low-field NMR detection of reaction products with enhanced nuclear spin polarization is challenging due to near complete signal cancellation from nascent parahydrogen protons...
December 29, 2016: Journal of Physical Chemistry. C, Nanomaterials and Interfaces
https://www.readbyqxmd.com/read/28058086/ab-initio-investigation-of-polyethylene-glycol-coating-of-tio2-surfaces
#19
Daniele Selli, Cristiana Di Valentin
In biomedical applications, TiO2 nanoparticles are generally coated with polymers to prevent agglomeration, improve biocompatibility, and reduce cytotoxicity. Although the synthesis processes of such composite compounds are well established, there is still a substantial lack of information on the nature of the interaction between the titania surface and the organic macromolecules. In this work, the adsorption of polyethylene glycol (PEG) on the TiO2 (101) anatase surface is modeled by means of dispersion-corrected density functional theory (DFT-D2) calculations...
December 29, 2016: Journal of Physical Chemistry. C, Nanomaterials and Interfaces
https://www.readbyqxmd.com/read/28035246/real-time-description-of-the-electronic-dynamics-for-a-molecule-close-to-a-plasmonic-nanoparticle
#20
Silvio Pipolo, Stefano Corni
The optical properties of molecules close to plasmonic nanostructures greatly differ from their isolated molecule counterparts. To theoretically investigate such systems from a quantum-chemistry perspective, one has to take into account that the plasmonic nanostructure (e.g., a metal nanoparticle-NP) is often too large to be treated atomistically. Therefore, a multiscale description, where the molecule is treated by an ab initio approach and the metal NP by a lower level description, is needed. Here we present an extension of one such multiscale model [Corni, S...
December 22, 2016: Journal of Physical Chemistry. C, Nanomaterials and Interfaces
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