第364回触媒化学研究センターコロキウム

Biomass transformations over transition metals –Conquering
complex reaction networks with DFTProf. Dr. Notker Rösch
Institute of High Performance Computing, Agency forScience(Singapore)；Department Chemie and Catalysis ResearchCenter, Technische Universität München(Germany)

2015年5月27日（水）16:00—17:00（創成科学研究棟3階セミナー室D）
http://www.cat.hokudai.ac.jp/access.html
A sustainable future likely will include re-usage of carbon. One source of such carbon is biomass, i.e. plantmatter and waste, which features a complex chemical composition that can vary notably. It is a hugechallenge to find and to understand processes that convert these molecules into uniform target chemicals. In
most cases many defunctionalization reactions, mostly of oxygen-based functionalities, have to be carried out.
We explored computationally various catalytic reaction networks of (hydro-)deoxygenation and reforming
reactions, starting from biomass-derived model molecules. We focused on differences between aliphaticalcohols (e.g. ethanol, propanol) and aromatic alcohols (e.g. phenol, guaiacol). Using results obtained fromDFT plane-wave calculations on slab models, we discuss reforming and hydrodeoxygenation reactions ofpropanol on Pt [1-3] and compare the results to the situation on the more oxophilic transition metal Ru.[4]Moreover we illustrate the complex reaction network of aromatic oxygenates over transition metals on theexample of the hydrodeoxygenation of guaiacol to phenol and benzene over Ru.[5] For the latter case,detailed insight on the experimental processes allows one to rationalize how the selectivity varies withhydrogen pressure.
References: [1] D. Basaran, A. Genest, N. Rösch, J. Catal. 287 (2012) 411. [2] D. Basaran, A. Genest, J.A.
Lercher, N. Rösch, ACS Catal. 3 (2013) 1730. [3] C.-c. Chiu, A. Genest, N. Rösch, ChemCatChem 5 (2013) 3299.
[4] C.-c. Chiu, A. Genest, N. Rösch, Top. Catal. 56 (2013) 874. [5] C.-c. Chiu, A. Genest, A. Borgna, N. Rösch, ACS
Catal. 4 (2014) 4178.

問合せ先： 触媒化学研究センター・長谷川 淳也（hasegawa@cat.hokudai.ac.jp・011-706-9145）
Professor Notker Rösch holds a doctorate in the field of theoretical chemistry, the first ever bestowed by Technische Universität
München (TUM), Germany. After post-doctoral work in the USA at MIT and Cornell University (with Prof. Roald Hoffmann), he returnedto TUM where he served as Professor of Theoretical Chemistry for three decades, now continuing his research as emeritus. In 2012 hestarted research activities in Singapore as head of the newly founded Catalysis Modelling Group at the Institute of High Performance
Computing of the Agency of Science, Technology and Research. His main research field is quantum chemistry and the electronic
structure of complex systems. He worked on DFT methods; his group at TUM developed the parallel DFT software ParaGauss, now inversion 4.0. His current application work focusses on problems in heterogeneous and homogenous catalysis. Other research interests
are metal clusters, zeolites, actinide environmental chemistry, and problems of biophysical chemistry. He published about 450 papers inscientific journals, 40 contributions to multi-authored volumes, a textbook, and an internet based practical for doing quantum chemistrycalculations. As guest, Professor Rösch taught at various universities around the world, recently at Tsinghua University, Beijing. In 2005
the University of Sofia, Bulgaria, honored him as “Dr. honoris causa”. In 2012, TUM honored him with the Heinz Maier-Leibnitz Medal,
its highest distinction for scientific achievements. In 2008 he was appointed Founding Director of the Catalysis Research Center ofTUM; he continued to lead this institution until 2013.

364th Catalysis Research Center (CRC) Colloquium