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Journal of Physical Chemistry. C, Nanomaterials and Interfaces

Shinji Kondou, Erika Nozaki, Shoshi Terada, Morgan L Thomas, Kazuhide Ueno, Yasuhiro Umebayashi, Kaoru Dokko, Masayoshi Watanabe
Water can be an attractive solvent for Li-ion battery electrolytes owing to numerous advantages such as high polarity, nonflammability, environmental benignity, and abundance, provided that its narrow electrochemical potential window can be enhanced to a similar level to that of typical nonaqueous electrolytes. In recent years, significant improvements in the electrochemical stability of aqueous electrolytes have been achieved with molten salt hydrate electrolytes containing extremely high concentrations of Li salt...
September 6, 2018: Journal of Physical Chemistry. C, Nanomaterials and Interfaces
Fabio Grillo, Damiano La Zara, Paul Mulder, Michiel T Kreutzer, J Ruud van Ommen
Understanding the spontaneous organization of atoms on well-defined surfaces promises to enable control over the shape and size of supported nanostructures. Atomic layer deposition (ALD) boasts atomic-scale control in the synthesis of thin films and nanoparticles. Yet, the possibility to control the shape of ALD-grown nanostructures remains mostly unexplored. Here, we report on the bottom-up formation of both linear and V-shaped anatase TiO2 nanorods (NRs) on graphene nanoplatelets during TiCl4 /H2 O ALD carried out at 300 °C...
August 30, 2018: Journal of Physical Chemistry. C, Nanomaterials and Interfaces
Helen Chadwick, Ana Gutiérrez-González, Davide Migliorini, Rainer D Beck, Geert-Jan Kroes
The dissociation of methane on transition metal surfaces is not only of fundamental interest but also of industrial importance as it represents a rate-controlling step in the steam-reforming reaction used commercially to produce hydrogen. Recently, a specific reaction parameter functional (SRP32-vdW) has been developed, which describes the dissociative chemisorption of CHD3 at normal incidence on Ni(111), Pt(111), and Pt(211) within chemical accuracy (4.2 kJ/mol). Here, we further test the validity of this functional by comparing the initial sticking coefficients ( S 0 ), obtained from ab-initio molecular dynamics calculations run using this functional, with those measured with the King and Wells method at different angles of incidence for CHD3 dissociation on Pt(211)...
August 30, 2018: Journal of Physical Chemistry. C, Nanomaterials and Interfaces
E S Merijn Blaakmeer, Giuseppe Antinucci, Ernst R H van Eck, Arno P M Kentgens
Olefin polymerization using Ziegler-Natta catalysts (ZNCs) is an important industrial process. Despite this, fundamental insight into the inner working mechanisms of these catalysts remains scarce. Here, we focus on the low-γ nuclei 25 Mg and 35 Cl for an in-depth solid-state NMR and density functional theory (DFT) study of the catalyst's MgCl2 support in binary adducts prepared by ball-milling. Besides the bare MgCl2 support and a MgCl2 -TiCl4 adduct, samples containing donors that are part of the families of 2,2-dialkyl-1,3-dimethoxypropanes and phthalates used in fourth- and fifth-generation ZNCs are studied...
August 9, 2018: Journal of Physical Chemistry. C, Nanomaterials and Interfaces
Junke Jiang, Chidozie K Onwudinanti, Ross A Hatton, Peter A Bobbert, Shuxia Tao
Because of its thermal stability, lead-free composition, and nearly ideal optical and electronic properties, the orthorhombic CsSnI3 perovskite is considered promising as a light absorber for lead-free all-inorganic perovskite solar cells. However, the susceptibility of this three-dimensional perovskite toward oxidation in air has limited the development of solar cells based on this material. Here, we report the findings of a computational study which identifies promising Rb y Cs1- y Sn(Br x I1- x )3 perovskites for solar cell applications, prepared by substituting cations (Rb for Cs) and anions (Br for I) in CsSnI3 ...
August 9, 2018: Journal of Physical Chemistry. C, Nanomaterials and Interfaces
Hilal Daglar, Seda Keskin
It has become a significant challenge to select the best metal-organic frameworks (MOFs) for membrane-based gas separations because the number of synthesized MOFs is growing exceptionally fast. In this work, we used high-throughput computational screening to identify the top MOF membranes for flue gas separation. Grand canonical Monte Carlo and molecular dynamics simulations were performed to assess adsorption and diffusion properties of CO2 and N2 in 3806 different MOFs. Using these data, selectivities and permeabilities of MOF membranes were predicted and compared with those of conventional membranes, polymers, and zeolites...
August 2, 2018: Journal of Physical Chemistry. C, Nanomaterials and Interfaces
Sudeep Maheshwari, Tom J Savenije, Nicolas Renaud, Ferdinand C Grozema
Two-dimensional (2D) halide perovskites are a class of materials in which 2D layers of perovskite are separated by large organic cations. Conventionally, the 2D perovskites incorporate organic cations as spacers, but these organic cations also offer a route to introduce specific functionality in the material. In this work, we demonstrate, by density functional theory calculations, that the introduction of electron withdrawing and electron donating molecules leads to the formation of localized states, either in the organic or the inorganic part...
August 2, 2018: Journal of Physical Chemistry. C, Nanomaterials and Interfaces
Roderigh Y Rohling, Ionut C Tranca, Emiel J M Hensen, Evgeny A Pidko
The Diels-Alder cycloaddition (DAC) reaction is a commonly employed reaction for the formation of C-C bonds. DAC catalysis can be achieved by using Lewis acids and via reactant confinement in aqueous nanocages. Low-silica alkali-exchanged faujasite catalysts combine these two factors in one material. They can be used in the tandem DAC/dehydration reaction of biomass-derived 2,5-dimethylfuran (DMF) with ethylene toward p -xylene, in which the DAC reaction step initiates the overall reaction cycle. In this work, we performed periodic density functional theory (DFT) calculations on the DAC reaction between DMF and C2 H4 in low-silica alkali(M)-exchanged faujasites (MY; Si/Al = 2...
July 5, 2018: Journal of Physical Chemistry. C, Nanomaterials and Interfaces
Shashank S Harivyasi, Oliver T Hofmann, Nahid Ilyas, Oliver L A Monti, Egbert Zojer
In this article, we investigate the interface between shuttlecock-shaped chloro boron-subphthalocyanine molecules and the Cu(111) surface. We highlight how molecular planarization induced by van der Waals forces can fundamentally alter the interface properties and how it can enable a particularly strong hybridization between molecular and metal states. In our simulations, we start from a situation in which we disregard van der Waals forces and then introduce them gradually by rescaling the interaction parameter, thereby "pulling" the molecule toward the surface...
July 5, 2018: Journal of Physical Chemistry. C, Nanomaterials and Interfaces
Ana Beatriz Ferreira Vitoreti, Said Agouram, Mauricio Solis de la Fuente, Vicente Muñoz-Sanjosé, Marco Antônio Schiavon, Iván Mora-Seró
Halide perovskites are revolutionizing the photovoltaic and optoelectronic fields with outstanding performances obtained in a remarkably short time. However, two major challenges remain: the long-term stability and the Pb content, due to its toxicity. Despite the great effort carried out to substitute the Pb by a less hazardous element, lead-free perovskite still remains more unstable than lead-containing perovskites and presents lower performance as well. In this work, we demonstrate the colloidal preparation of Cs-Pb-Sn-Br nanoparticles (NPs) where Sn is incorporated up to 18...
June 28, 2018: Journal of Physical Chemistry. C, Nanomaterials and Interfaces
Attila Kormányos, Dorottya Hursán, Csaba Janáky
In this study, we investigated the photoelectrochemical behavior of poly(3,4-ethylenedioxythiophene) (PEDOT)/carbon nanotube (CNT) and PEDOT/graphene nanocomposite photoelectrodes for the first time. Electrodeposition allowed control of both the composition and the morphology (as demonstrated by both transmission and scanning electron microscopy images) and also ensured an intimate contact between the PEDOT film and the nanocarbon scaffold. The effect of CNT and graphene on the photoelectrochemical behavior of the nanocomposite samples was studied by linear sweep photovoltammetry, incident photon-to-charge-carrier conversion efficiency measurements, and long-term photoelectrolysis coupled with gas-chromatographic product analysis...
June 28, 2018: Journal of Physical Chemistry. C, Nanomaterials and Interfaces
Naomi Winckelmans, Thomas Altantzis, Marek Grzelczak, Ana Sánchez-Iglesias, Luis M Liz-Marzán, Sara Bals
Three dimensional (3D) characterization of structural defects in nanoparticles by transmission electron microscopy is far from straightforward. We propose the use of a dose-efficient approach, so-called multimode tomography, during which tilt series of low and high angle annular dark field scanning transmission electron microscopy projection images are acquired simultaneously. In this manner, not only reliable information can be obtained concerning the shape of the nanoparticles, but also the twin planes can be clearly visualized in 3D...
June 28, 2018: Journal of Physical Chemistry. C, Nanomaterials and Interfaces
Andrea Navarro-Quezada, Ebrahim Ghanbari, Thorsten Wagner, Peter Zeppenfeld
Perfluoropentacene (PFP) is an organic material that has been widely studied over the last years and has already found applications in organic electronics. However, fundamental physical questions, such as the structural formation and the preferential orientation of the molecules during deposition on metal surfaces, are still not fully understood. In this work, we report on a unique in-plane molecular reorientation during the completion of the first monolayer of PFP on the Ag(110) surface. To characterize the molecular alignment, we have monitored the deposition process in real time using polarization-dependent differential reflectance spectroscopy and reflectance anisotropy spectroscopy...
June 21, 2018: Journal of Physical Chemistry. C, Nanomaterials and Interfaces
Carlo van Overbeek, Joep L Peters, Susan A P van Rossum, Marc Smits, Marijn A van Huis, Daniel Vanmaekelbergh
The realization of materials with new optoelectronic properties draws much scientific attention toward the field of nanocrystal superstructures. Low-dimensional superstructures created by interfacial assembly and oriented attachment of PbSe nanocrystals are a striking example because theory showed that PbSe sheets with a honeycomb geometry possess non-trivial flat bands and Dirac cones in the valence and conduction bands. Here, we report on the formation of one-dimensional linear and zigzag structures and two-dimensional (2D) square and honeycomb structures for the entire lead chalcogenide family: PbX (X = S, Se, Te)...
June 14, 2018: Journal of Physical Chemistry. C, Nanomaterials and Interfaces
Houman Bahmani Jalali, Rustamzhon Melikov, Sadra Sadeghi, Sedat Nizamoglu
Interparticle energy transfer offers great promise to a diverse range of applications ranging from artificial solar energy harvesting to nanoscale rulers in biology. Here, we assembled InP/ZnS core/shell quantum dot monolayers via the Langmuir-Blodgett technique and studied the effect of ZnS shell thickness on the excitonic energy transfer within these core/shell quantum dots. Three types of InP-based core/shell quantum dot Langmuir-Blodgett assemblies with different ZnS shell thicknesses were assembled. The structural and optical properties of colloidal quantum dots reveal the successful multiple ZnS shell growth, and atomic force microscopy studies show the smoothness of the assembled monolayers...
June 7, 2018: Journal of Physical Chemistry. C, Nanomaterials and Interfaces
Robin J P Broos, Bart Zijlstra, Ivo A W Filot, Emiel J M Hensen
The first step in the Fischer-Tropsch reaction is the production of C1 monomers by the dissociation of the C-O bond. Although Fe is the active metal, it is well known that under typical reaction conditions, it changes into various carbide phases. The Hägg carbide (χ-Fe5 C2 ) phase is usually considered as the catalytically active phase. We carried out a comprehensive DFT study of CO dissociation on various surface terminations of the Hägg carbide, selected on their specific site topology and the presence of stepped sites...
May 10, 2018: Journal of Physical Chemistry. C, Nanomaterials and Interfaces
Kai Sotthewes, Özlem Kap, Hairong Wu, Damien Thompson, Jurriaan Huskens, Harold J W Zandvliet
Self-assembled monolayers (SAMs) of alkanethiols on gold are a commonly used platform for nanotechnology owing to their ease of preparation and high surface coverage. Unfortunately, the gold-sulfur bond is oxidized at ambient conditions which alters the stability and structure of the monolayer. We show using scanning tunneling microscopy and X-ray photoelectron spectroscopy that decanethiolate molecules oxidize into decanesulfonates that organize into a hitherto unknown striped phase. Air-exposed SAMs oxidize, as can be determined by a shift of the S 2p peak and the appearance of O 1s photoelectrons as part of the decanethiol monolayer transforms into a lamellae-like decanesulfonate structure when exposed to air...
April 19, 2018: Journal of Physical Chemistry. C, Nanomaterials and Interfaces
Jin-Xun Liu, Ivo A W Filot, Yaqiong Su, Bart Zijlstra, Emiel J M Hensen
The structure sensitivity of gold-catalyzed CO oxidation is presented by analyzing in detail the dependence of CO oxidation rate on particle size. Clusters with less than 14 gold atoms adopt a planar structure, whereas larger ones adopt a three-dimensional structure. The CO and O2 adsorption properties depend strongly on particle structure and size. All of the reaction barriers relevant to CO oxidation display linear scaling relationships with CO and O2 binding strengths as main reactivity descriptors. Planar and three-dimensional gold clusters exhibit different linear scaling relationship due to different surface topologies and different coordination numbers of the surface atoms...
April 19, 2018: Journal of Physical Chemistry. C, Nanomaterials and Interfaces
Thomas Häusler, Paul Gebhardt, Daniel Iglesias, Christoph Rameshan, Silvia Marchesan, Dominik Eder, Hinrich Grothe
Aerosols can act as cloud condensation nuclei and/or ice-nucleating particles (INPs), influencing cloud properties. In particular, INPs show a variety of different and complex mechanisms when interacting with water during the freezing process. To gain a fundamental understanding of the heterogeneous freezing mechanisms, studies with proxies for atmospheric INPs must be performed. Graphene and its derivatives offer suitable model systems for soot particles, which are ubiquitous aerosols in the atmosphere. In this work, we present an investigation of the ice nucleation activity (INA) of different types of graphene and graphene oxides...
April 19, 2018: Journal of Physical Chemistry. C, Nanomaterials and Interfaces
Bernd Kollmann, Zhongrui Chen, Daniel Lüftner, Olivier Siri, Peter Puschnig
We present a combined experimental and theoretical study of electronic and optical properties of dihydro-tetraaza-acenes (DHTA n ). Using solvent-free condensation, we are able to synthesize not only DHTA5 but also the longer DHTA6 and DHTA7 molecules. We then investigate their gas-phase electronic structures by means of ab initio density functional calculations employing an optimally tuned range-separated hybrid functional. By comparing with the parent linear oligoacenes ( n A) and based on computed ionization potentials and electron affinities, we predict DHTA n molecules to be more stable than acenes of the same length, where we expect DHTA n molecules to be persistent at least up to n = 7 rings...
March 22, 2018: Journal of Physical Chemistry. C, Nanomaterials and Interfaces
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