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Using solution- and solid-state S K-edge X-ray absorption spectroscopy with density functional theory to evaluate M–S bonding for MS42− (M = Cr, Mo, W) dianions

21-10-2014 | Angela C. Olson; Jason M. Keith; Enrique R. Batista; Kevin S. Boland; Scott R. Daly; Stosh A. Kozimor; Molly M. MacI ..., Dalton Transactions, 2014

Herein, we have evaluated relative changes in M–S electronic structure and orbital mixing in Group 6 MS42− dianions using solid- and solution-phase S K-edge X-ray absorption spectroscopy (XAS; M = Mo, W), as well as density functional theory (DFT; M = Cr, Mo, W) and time-dependent density ...


Formation of a CdO Layer on CdS/ZnO Nanorod Arrays to Enhance their Photoelectrochemical Performance

16-10-2014 | Thanh Khue Van, Long Quoc Pham, Do Yoon Kim, Jin You Zheng, Dokyoung Kim, Amol U. Pawar, Young Soo Kang, ChemSusChem, 2014

Abstract The performance and photocatalytic activity of the well‐known CdS/ZnO nanorod array system were improved significantly by the layer‐by‐layer heterojunction structure fabrication of a transparent conductive oxide (TCO) CdO layer on the CdS/ZnO nanorods. Accordingly, a CdO layer with a ...


Atomistic Simulations of P(NDI2OD-T2) Morphologies: From Single Chain to Condensed Phases

15-10-2014 | Claudia Caddeo; Daniele Fazzi; Mario Caironi; Alessandro Mattoni, Journal of Physical Chemistry B, 2014

We investigate theoretically the structure, crystallinity, and solubility of a high-mobility n-type semiconducting copolymer, P(NDI2OD-T2), and we propose a set of new force field parameters. The force field is reparametrized against density functional theory (DFT) calculations, with the aim to ...


Impact of Steam Explosion on the Wheat Straw Lignin Structure Studied by Solution-State Nuclear Magnetic Resonance and Density Functional Methods

15-10-2014 | Harri Heikkinen; Thomas Elder; Hannu Maaheimo; Stella Rovio; Jenni Rahikainen; Kristiina Kruus; Tarja Tamminen, Journal of Agricultural and Food Chemistry, 2014

Chemical changes of lignin induced by the steam explosion (SE) process were elucidated. Wheat straw was studied as the raw material, and lignins were isolated by the enzymatic mild acidolysis lignin (EMAL) procedure before and after the SE treatment for analyses mainly by two-dimensional (2D) ...


Costless Derivation of Dispersion Coefficients for Metal Surfaces

15-10-2014 | Neyvis Almora-Barrios; Giuliano Carchini; Piotr Błoński; Núria López, Journal of Chemical Theory and Computation, 2014

Many common density functional theory methods used in the study of adsorption on metals lack dispersion contributions. Formulations like the random phase approximations would mitigate this error, but they are computationally too expensive. Therefore, semiempiric treatments based on dispersion ...


Polyradical Character and Spin Frustration in Fullerene Molecules: An Ab Initio Non-Collinear Hartree–Fock Study

14-10-2014 | Carlos A. Jiménez-Hoyos; R. Rodríguez-Guzmán; Gustavo E. Scuseria, Journal of Physical Chemistry A, 2014

Most ab initio calculations on fullerene molecules have been carried out on the basis of the paradigm of the Hückel model. This is consistent with the restricted nature of the independent-particle model underlying such calculations, even in single-reference-based correlated approaches. ...


Swelling Mechanism Investigation of Microgel with Double-Cross-Linking Structures

14-10-2014 | Hu Jia; Qiang Ren; Wan-Fen Pu; Jinzhou Zhao, Energy & Fuels, 2014

Microgel is a novel conformance control technology that can be injected into high permeability zones and transport into deep area through pore throats. It can efficiently plug large pores to force injection water diversion to achieve conformance control. In this paper, we synthesized the microgel ...


Nanocatalyst Superior to Pt for Oxygen Reduction Reactions: The Case of Core/Shell Ag(Au)/CuPd Nanoparticles

13-10-2014 | Shaojun Guo; Xu Zhang; Wenlei Zhu; Kai He; Dong Su; Adriana Mendoza-Garcia; Sally Fae Ho; Gang Lu; Shouheng Sun, Journal of the American Chemical Society, 2014

Controlling the electronic structure and surface strain of a nanoparticle catalyst has become an important strategy to tune and to optimize its catalytic efficiency for a chemical reaction. Using density functional theory (DFT) calculations, we predicted that core/shell M/CuPd (M = Ag, Au) NPs ...


Controllably Interfacing with Metal: A Strategy for Enhancing CO Oxidation on Oxide Catalysts by Surface Polarization

13-10-2014 | Yu Bai; Wenhua Zhang; Zhenhua Zhang; Jie Zhou; Xijun Wang; Chengming Wang; Weixin Huang; Jun Jiang; Yujie Xiong, Journal of the American Chemical Society, 2014

Heterogeneous catalysis often involves charge transfer from catalyst surface to adsorbed molecules, whose activity thus depends on the surface charge density of catalysts. Here, we demonstrate a unique solution-phase approach to achieve controllable interfacial lengths in oxide-metal hybrid ...


Phototunable Liquid‐Crystalline Phases Made of Nanoparticles

09-10-2014 | Anna Zep, Michal M. Wojcik, Wiktor Lewandowski, Kaja Sitkowska, Aleksander Prominski, Jozef Mieczkowski, Damian Poci ..., Angewandte Chemie International Edition, 2014

Abstract The properties of liquid‐crystalline (LC) hybrid systems made of inorganic nanoparticles grafted with photosensitive azo compounds are presented. For materials with a large density of azo ligands at the surface, the LC structure can be reversibly melted by UV light, and the return to ...


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