第12回 物理工学科教室談話会(講師:Prof. Dr. Mauro Boero)

日時: 平成29年11月9日(木) 10:30 ~ 12:00
場所: 工学部6号館3階 372 (セミナー室C)
講師: Prof. Dr. Mauro Boero
所属: 1. Institut de Physique et Chimie des Materiaux de Strasbourg (IPCMS), University of Strasbourg and CNRS
2. HPC Equip@Meso Mesocenter Scientific Directorship, University of Strasbourg
題目: A couple of useful algorithms and their applications in computational materials science

A brief overview will be given to illustrate recent computational approaches used to extend the exchange and correlation functionals in density-functional-theory based dynamical simulations. Our target is to include van der Waals (vdW) dispersion forces within a first principles scheme and to compute the exact exchange term present in hybrid functionals, which are becoming a constant need in accurate modeling and simulations from materials sciences to biosciences. After inspecting the basic algorithms [1,2], I shall illustrate their applications on ongoing projects in nano-chemistry, surface nanoscience and catalysis. In the first two cases accurate determination of the reaction pathways, energetics and nature of the chemical bonding are crucially affected by the inclusion of both corrections [3,4]. In the case of activated processes, the benchmark example presented is the oxygen reductions reaction (ORR) operated by graphene nano-shells. These are innovative materials intended to replace the more expensive Pt at the cathode of next-generation fuel cells [5,6].
[1] T. Ikeda, M. Boero, J. Chem. Phys. 143, 194510 (2015)
[2] E. Lampin, A. Bouzid, G. Ori, M. Boero, C. Massobrio, J. Chem. Phys. 147, 044504 (2017)
[3] B. Özdamar, C. Massobrio, M. Boero, J. Phys. Chem. C 120, 13825 (2016)
[4] A. Amokrane, S. Klyatskaya, M. Boero, M. Ruben, J-P. Bucher, ACS Nano (2017)
[5] T. Ikeda, M. Boero, S. Huang, K. Terakura, M. Oshima, J. Ozaki, J. Phys. Chem. C 112, 14706 (2008) – ISI Web-of-Science Awarded
[6] G.-L. Chai, M. Boero, Z. Hou, K. Terakura, C. Lin, W. Cheng, ACS Catalysis 7, 7908 (2017)
紹介教員: 押山 淳 教授 (物理工学専攻)