You have free access to this content

The Chemical Record

Cover image for Vol. 16 Issue 5

Special Issue: New Challenges for Catalysis from Theory to Experiment

October 2016

Volume 16, Issue 5

Pages 2185–2425

  1. Cover Picture

    1. Top of page
    2. Cover Picture
    3. Guest Editorial
    4. Personal Account
    1. You have free access to this content
      Cover Picture (page 2185)

      Version of Record online: 18 OCT 2016 | DOI: 10.1002/tcr.201690004

      Thumbnail image of graphical abstract
  2. Guest Editorial

    1. Top of page
    2. Cover Picture
    3. Guest Editorial
    4. Personal Account
    1. You have free access to this content
  3. Personal Account

    1. Top of page
    2. Cover Picture
    3. Guest Editorial
    4. Personal Account
    1. You have free access to this content
      N-Modified Carbon-Based Materials: Nanoscience for Catalysis (pages 2187–2197)

      Laura Prati, Carine E. Chan-Thaw, Sebastiano Campisi and Alberto Villa

      Version of Record online: 25 FEB 2016 | DOI: 10.1002/tcr.201500257

      Thumbnail image of graphical abstract

      Doped to enhance: The position and chemical nature of N-containing groups in carbon-based catalyst supports is important in determining interactions with metal nanoparticles, and thus, their reactivity

    2. You have free access to this content
      Study of Potential Energy Surfaces towards Global Reaction Route Mapping (pages 2198–2218)

      Koichi Ohno

      Version of Record online: 5 APR 2016 | DOI: 10.1002/tcr.201500284

      Thumbnail image of graphical abstract

      Anharmonic downward distortion (ADD), indicated by the arrows, plays the role of a guidepost in the scaled hypersphere search method for searching reaction pathways connecting EQ, TS, and DC on the potential energy surface, one after another, to complete global reaction route mapping.

    3. You have free access to this content
      Rh Nanoparticle Anchoring on Metal Phosphates: Fundamental Aspects and Practical Impacts on Catalysis (pages 2219–2231)

      Masato Machida

      Version of Record online: 1 JUN 2016 | DOI: 10.1002/tcr.201600037

      Thumbnail image of graphical abstract

      The anchoring of Rh nanoparticles on metal phosphate surfaces via Rh–O–P interfacial bonding and its impacts on local structure, electronic structure, redox properties, and catalytic performance are reviewed.

    4. You have free access to this content
      Artificial Force Induced Reaction (AFIR) Method for Exploring Quantum Chemical Potential Energy Surfaces (pages 2232–2248)

      Satoshi Maeda, Yu Harabuchi, Makito Takagi, Tetsuya Taketsugu and Keiji Morokuma

      Version of Record online: 3 JUN 2016 | DOI: 10.1002/tcr.201600043

      Thumbnail image of graphical abstract

      Finding reaction paths: the artificial force induced reaction (AFIR) method has been developed for exploring chemical structures and reaction pathways using computers. A technical overview of the AFIR method is presented, together with some numerical examples. The numerical results demonstrate its high applicability and efficiency

    5. You have free access to this content
      Experimental and Quantum Chemical Approaches to Develop Highly Selective Nanocatalysts for CO2-free Power Circulation (pages 2249–2259)

      Miho Yamauchi, Nobuki Ozawa and Momoji Kubo

      Version of Record online: 16 JUN 2016 | DOI: 10.1002/tcr.201600047

      Thumbnail image of graphical abstract

      Highly selective catalytic reactions of alcohols/carboxylic acid redox couples on well-designed catalysts enable CO2-free power circulation.

    6. You have free access to this content
      Theoretical Study on Highly Active Bifunctional Metalloporphyrin Catalysts for the Coupling Reaction of Epoxides with Carbon Dioxide (pages 2260–2267)

      Jun-ya Hasegawa, Ray Miyazaki, Chihiro Maeda and Tadashi Ema

      Version of Record online: 16 JUN 2016 | DOI: 10.1002/tcr.201600053

      Thumbnail image of graphical abstract

      Highly active bifunctional metalloporphyrin catalysts were developed for the reactions of epoxides with CO2 to produce cyclic carbonates. The bifunctional catalysts have the metal center and the quaternary ammonium halide. DFT calculations were performed to elucidate the reaction mechanism. The results were consistent with the experimental data and useful for understanding the structure–activity relationship.

    7. You have free access to this content
      Selective Catalytic Reduction of NO by NH3 over Photocatalysts (Photo-SCR): Mechanistic Investigations and Developments (pages 2268–2277)

      Akira Yamamoto, Kentaro Teramura and Tsunehiro Tanaka

      Version of Record online: 24 JUN 2016 | DOI: 10.1002/tcr.201600041

      Thumbnail image of graphical abstract

      Photo-assisted selective catalytic reduction (photo-SCR) has been investigated by using spectroscopic and kinetic studies, and reasonable reaction mechanisms have been proposed. Furthermore, our group has demonstrated highly active photo-SCR systems by several approaches based on the reaction mechanism.

    8. You have free access to this content
      Advances in Gold Catalysis and Understanding the Catalytic Mechanism (pages 2278–2293)

      Tamao Ishida, Hiroaki Koga, Mitsutaka Okumura and Masatake Haruta

      Version of Record online: 27 JUN 2016 | DOI: 10.1002/tcr.201600046

      Thumbnail image of graphical abstract

      Au nanocluster catalysts exhibit remarkable catalytic activities for several reactions. The emphasis here is on our research into the development of preparation methods, their characterization, theoretical calculations, and application in catalysis. We share our insight into the interplay between them.

    9. You have free access to this content
      Copper-Catalyzed Transformations Using Cu–H, Cu–B, and Cu–Si as Active Catalyst Species (pages 2294–2313)

      Yasushi Tsuji and Tetsuaki Fujihara

      Version of Record online: 6 JUL 2016 | DOI: 10.1002/tcr.201600039

      Thumbnail image of graphical abstract

      From stoichiometric to catalytic: Transformations using copper hydride (Cu–H), boryl copper (Cu–B), or silyl copper (Cu–Si) as the active catalyst species are describe

    10. You have free access to this content
      PNP-Pincer-Type Phosphaalkene Complexes of Late Transition Metals (pages 2314–2323)

      Fumiyuki Ozawa and Yumiko Nakajima

      Version of Record online: 26 JUL 2016 | DOI: 10.1002/tcr.201600054

      Thumbnail image of graphical abstract

      Phosphaalkenes with a P=C bond possess extremely low-lying π* orbitals and serve as strong π acceptors towards transition metals. This particular ligand property effectively stabilizes coordinatively unsaturated complexes in low oxidation states, and leads to remarkably enhanced reactivity towards metal–ligand cooperative activation of chemical bonds.

    11. You have free access to this content
      When Inert Becomes Active: A Fascinating Route for Catalyst Design (pages 2324–2337)

      Andrey Lyalin, Min Gao and Tetsuya Taketsugu

      Version of Record online: 29 JUL 2016 | DOI: 10.1002/tcr.201600035

      Thumbnail image of graphical abstract

      The nanoscale functionalization of catalytically inactive or completely inert materials via their size, structure, morphology, and support material represents a novel route to catalytically active systems. In particular, functionalization of hexagonal boron nitride led to its activity in a number of catalytic reactions involving oxygen activation, oxidation by molecular oxygen, and the oxygen reduction reaction.

    12. You have free access to this content
      Controlled Synthesis of Carbon-Supported Gold Clusters for Rational Catalyst Design (pages 2338–2348)

      Seiji Yamazoe, Tatchamapan Yoskamtorn, Shinjiro Takano, Sudarat Yadnum, Jumras Limtrakul and Tatsuya Tsukuda

      Version of Record online: 4 AUG 2016 | DOI: 10.1002/tcr.201600074

      Thumbnail image of graphical abstract

      The development of metal-cluster catalysts requires a rational design principle as well as atomically precise synthetic methods. A method to precisely and independently control the size, composition, and surface modification of heterogeneous gold clusters by calcination of the ligand-protected Au clusters on carbon supports is discussed using benzyl alcohol oxidation as a test reaction.

    13. You have free access to this content
      Artificial Force Induced Reaction Method for Systematic Determination of Complex Reaction Mechanisms (pages 2349–2363)

      W. M. C. Sameera, Akhilesh Kumar Sharma, Satoshi Maeda and Keiji Morokuma

      Version of Record online: 5 AUG 2016 | DOI: 10.1002/tcr.201600052

      Thumbnail image of graphical abstract

      Beyond guesses: The artificial force induced reaction (AFIR) method is an unbiased and automatic reaction path search approach for complex reactions.

    14. You have free access to this content
      Mechanistic Insights and Computational Design of Transition-Metal Catalysts for Hydrogenation and Dehydrogenation Reactions (pages 2364–2378)

      Xiangyang Chen and Xinzheng Yang

      Version of Record online: 8 AUG 2016 | DOI: 10.1002/tcr.201600049

      Thumbnail image of graphical abstract

      From the page to applications: The computational design and mechanistic studies of transition-metal-catalyzed hydrogenation and dehydrogenation reactions are described in this article. Some general ideas for the design of high-efficiency, low-cost base-metal catalysts, with an emphasis on metal–ligand cooperation with redox non-innocent ligands for two-electron oxidation are reviewed.

    15. You have free access to this content
      Development of Nickel Hydrosilylation Catalysts (pages 2379–2387)

      Yumiko Nakajima, Kazuhiko Sato and Shigeru Shimada

      Version of Record online: 8 AUG 2016 | DOI: 10.1002/tcr.201600056

      Thumbnail image of graphical abstract

      There is an increasing demand to develop cheap and earth-abundant metal hydrosilylation catalysts that can substitute the widely used platinum catalysts. In this account, our studies on nickel-catalyzed hydrosilylation reactions are summarized. The unique mechanisms that have been proposed based on both experimental and theoretical studies are discussed.

    16. You have free access to this content
      Transformations of Organic Molecules over Metal Surfaces: Insights from Computational Catalysis (pages 2388–2404)

      Lyudmila Moskaleva, Cheng-chau Chiu, Alexander Genest and Notker Rösch

      Version of Record online: 15 AUG 2016 | DOI: 10.1002/tcr.201600048

      Thumbnail image of graphical abstract

      Modern catalysis research is associated with a shift from largely empirical approaches towards the rational design of improved catalytic processes. An important contribution to this development is due to the rise of quantum chemical methods, which have enabled researchers to resolve reactions at the atomistic level and thus gain a deeper understanding of catalytic processes. This review will show selected examples of how quantum chemical studies have advanced our understanding of how organic molecules react over metal catalysts, which is of eminent importance for various industrial processes.

    17. You have free access to this content
      Cooperative Catalysis of Combined Systems of Transition-Metal Complexes with Lewis Acids: Theoretical Understanding (pages 2405–2425)

      Wei Guan, Guixiang Zeng, Hajime Kameo, Yoshiaki Nakao and Shigeyoshi Sakaki

      Version of Record online: 26 SEP 2016 | DOI: 10.1002/tcr.201600086

      Thumbnail image of graphical abstract

      The combination of transition-metal complexes and Lewis acids can be applied to various catalytic reactions, where the Lewis acid plays a crucial role as a non-innocent additive to accelerate the reaction. The reasons for this acceleration by the Lewis acid are discussed based on recent theoretical studies of several representative reactions, which suggest that such combinations of transition-metal complexes and Lewis acids can broaden the application range of these catalysts.

SEARCH

SEARCH BY CITATION