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PGI-1 Talk: Dr. Sachin Nanavati

Electronic structure calculation of Ag(I) based photocatalysis and its applications for purification of waste water

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06 Nov 2019 11:30
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PGI lecture hall

Cardiff Uni, UK

Abstract:

The first part of the talk will focus on the electronic structure calculations of a solid employing density functional theory (DFT) as implemented in plane wave basis method. Using this background, calculations of density of states (DOS), band structure, charge transfer mechanism etc., will be elucidated for a practical case of an Ag (I) based Coordination Polymer (CP)/Metal Organic Framework (MOF). The obtained results will be compared with experimental observations to explain the band gap, nature of valence and conduction band edges etc. Finally, an application of this CP for photocatalytic oxidation of organic pollutants in water would be discussed.

The second part of the talk will very briefly introduce HPC-Europa3 Transnational Access progmme, which is a pan-European initiative to fund international research visits requiring high performance computing (HPC).

Contact

Prof. Dr. Stefan Blügel
Phone: +49 2461 61-4249
Fax: +49 2461 61-2850
email: s.bluegel@fz-juelich.de

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