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Journal of Physical Chemistry. C, Nanomaterials and Interfaces

Mikhail S Kuklin, Antti J Karttunen
Although numerous crystal structures have been successfully predicted by using currently available computational techniques, prediction of strongly correlated systems such as transition-metal oxides remains a challenge. To overcome this problem, we have interfaced evolutionary algorithm-based USPEX method with the CRYSTAL code, enabling the use of Gaussian-type localized atomic basis sets and hybrid density functional (DFT) methods for the prediction of crystal structures. We report successful crystal structure predictions of several transition-metal oxides (NiO, CoO, α-Fe2 O3 , V2 O3 , and CuO) with correct atomic magnetic moments, spin configurations, and structures by using the USPEX method in combination with the CRYSTAL code and Perdew-Burke-Ernzerhof (PBE0) hybrid functional...
November 1, 2018: Journal of Physical Chemistry. C, Nanomaterials and Interfaces
Khosrow Shakouri, Jörg Behler, Jörg Meyer, Geert-Jan Kroes
The excitation of electron-hole pairs in reactive scattering of molecules at metal surfaces often affects the physical and dynamical observables of interest, including the reaction probability. Here, we study the influence of electron-hole pair excitation on the dissociative chemisorption of N2 on Ru(0001) using the local density friction approximation method. The effect of surface atom motion has also been taken into account by a high-dimensional neural network potential. Our nonadiabatic molecular dynamics simulations with electronic friction show that the reaction of N2 is more strongly affected by the energy transfer to surface phonons than by the energy loss to electron-hole pairs...
October 18, 2018: Journal of Physical Chemistry. C, Nanomaterials and Interfaces
Fahri Alkan, Christine M Aikens
Here, we perform theoretical investigation using time-dependent density functional theory (TD-DFT) and time-dependent density functional tight binding (TD-DFTB) for the electronic structure and optical properties of silver nanorods. TD-DFTB generally performs well for the accurate description of optical properties with respect to the size and type of dimer assembly of silver nanorods compared to TD-DFT. However, the energies and intensities of the longitudinal and transverse peaks of the nanorods are somewhat underestimated with TD-DFTB compared to the values calculated at the TD-DFT level...
October 18, 2018: Journal of Physical Chemistry. C, Nanomaterials and Interfaces
Elham Nour Ghassemi, Mark Somers, Geert-Jan Kroes
The accurate description of the dissociative chemisorption of a molecule on a metal surface requires a chemically accurate description of the molecule-surface interaction. Previously, it was shown that the specific reaction parameter approach to density functional theory (SRP-DFT) enables accurate descriptions of the reaction of dihydrogen with metal surfaces in, for instance, H2 + Pt(111), H2 + Cu(111), and H2 + Cu(100). SRP-DFT likewise allowed a chemically accurate description of dissociation of methane on Ni(111) and Pt(111), and the SRP functional for CH4 + Ni(111) was transferable to CH4 + Pt(111), where Ni and Pt belong to the same group...
October 11, 2018: Journal of Physical Chemistry. C, Nanomaterials and Interfaces
Martijn F J Vos, Gerben van Straaten, W M M Erwin Kessels, Adriaan J M Mackus
This work investigates the role of the co-reactant for the atomic layer deposition of cobalt (Co) films using cobaltocene (CoCp2 ) as the precursor. Three different processes were compared: an AB process using NH3 plasma, an AB process using H2 /N2 plasma, and an ABC process using subsequent N2 and H2 plasmas. A connection was made between the plasma composition and film properties, thereby gaining an understanding of the role of the various plasma species. For NH3 plasma, H2 and N2 were identified as the main species apart from the expected NH3 , whereas for the H2 /N2 plasma, NH3 was detected...
October 4, 2018: Journal of Physical Chemistry. C, Nanomaterials and Interfaces
Shantanu Maheshwari, Martin van der Hoef, Andrea Prosperetti, Detlef Lohse
We study the formation of a nanobubble around a heated nanoparticle in a bulk liquid by using molecular dynamics simulations. The nanoparticle is kept at a temperature above the critical temperature of the surrounding liquid, leading to the formation of a vapor nanobubble attached to it. First, we study the role of both the temperature of the bulk liquid far away from the nanoparticle surface and the temperature of the nanoparticle itself on the formation of a stable vapor nanobubble. We determine the exact conditions under which it can be formed and compare this with the conditions that follow from a macroscopic heat balance argument...
September 13, 2018: 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
Esteban Rucavado, Miglė Graužinytė, José A Flores-Livas, Quentin Jeangros, Federica Landucci, Yeonbae Lee, Takashi Koida, Stefan Goedecker, Aïcha Hessler-Wyser, Christophe Ballif, Monica Morales-Masis
Transparent conductive oxides (TCOs) are essential in technologies coupling light and electricity. For Sn-based TCOs, oxygen deficiencies and undercoordinated Sn atoms result in an extended density of states below the conduction band edge. Although shallow states provide free carriers necessary for electrical conductivity, deeper states inside the band gap are detrimental to transparency. In zinc tin oxide (ZTO), the overall optoelectronic properties can be improved by defect passivation via annealing at high temperatures...
August 9, 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
Ian T McCrum, Xiaoting Chen, Kathleen A Schwarz, Michael J Janik, Marc T M Koper
The effect of the alkali-metal cation (Li+ , Na+ , K+ , and Cs+ ) on the non-Nernstian pH shift of the Pt(554) and Pt(533) step-associated voltammetric peak is elucidated over a wide pH window (1-13), through computation and experiment. In conjunction with our previously reported study on Pt(553), the non-Nernstian pH shift of the step-induced peak is found to be independent of the step density and the step orientation. In our prior work, we explained the sharp peak as due to the exchange between adsorbed hydrogen and hydroxyl along the step and the non-Nernstian shift as a result of the adsorption of an alkali-metal cation and its subsequent weakening of hydroxyl adsorption...
July 26, 2018: Journal of Physical Chemistry. C, Nanomaterials and Interfaces
Jarno Linnera, Giuseppe Sansone, Lorenzo Maschio, Antti J Karttunen
The electronic transport coefficients of three Earth-abundant metal oxides Cu2 O, CuO, and NiO were investigated using hybrid density functional theory (DFT). Hybrid DFT methods combined with local Gaussian-type basis sets enabled band structure studies on both non-magnetic and magnetic p-type metal oxides without empirical corrections. The CRYSTAL code was used for obtaining the wavefunction, and the transport properties were calculated with two different methodologies to benchmark their accuracy: a numerical approach as implemented in the BoltzTraP code and an analytical approach recently implemented in CRYSTAL17...
July 12, 2018: Journal of Physical Chemistry. C, Nanomaterials and Interfaces
Julia S van der Burgt, Jaco J Geuchies, Berend van der Meer, Hans Vanrompay, Daniele Zanaga, Yang Zhang, Wiebke Albrecht, Andrei V Petukhov, Laura Filion, Sara Bals, Ingmar Swart, Daniël Vanmaekelbergh
Colloidal CsPbBr3 nanocrystals (NCs) have emerged as promising candidates for various opto-electronic applications, such as light-emitting diodes, photodetectors, and solar cells. Here, we report on the self-assembly of cubic NCs from an organic suspension into ordered cuboidal supraparticles (SPs) and their structural and optical properties. Upon increasing the NC concentration or by addition of a nonsolvent, the formation of the SPs occurs homogeneously in the suspension, as monitored by in situ X-ray scattering measurements...
July 12, 2018: Journal of Physical Chemistry. C, Nanomaterials and Interfaces
Xinmeng Li, Francesco Buda, Huub J M de Groot, G J Agur Sevink
Chlorosome antennae form an interesting class of materials for studying the role of structural motifs and dynamics in nonadiabatic energy transfer. They perform robust and highly quantum-efficient transfer of excitonic energy while allowing for compositional variation and completely lacking the usual regulatory proteins. Here, we first cast the geometrical analysis for ideal tubular scaffolding models into a formal framework, to relate effective helical properties of the assembly structures to established characterization data for various types of chlorosomes...
July 5, 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
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