Dear All, On behalf of Purdue University's Davidson School of Chemical Engineering, we are glad to announce our upcoming Graduate Seminar Series with the Faculty Lectureship Recipient Dr. Siddharth Deshpande. He will be visiting Purdue University on September 14, 2021. You will find further detail regarding the lecture at the end of this email. If you have any questions, please do not hesitate to contact me. Sincerely, Robin Waling Administrative Assistant, Graduate Office Davidson School of Chemical Engineering 480 Stadium Mall Dr. West Lafayette, IN 47907 Phone: (765)-496-0309 E-mail: rwaling@purdue.edu<mailto:rwaling@purdue.edu> [cid:image001.png@01D45FB3.42D29A30] [https://marketing.purdue.edu/Email/TemplateSets/ChE/Templates/Template04/Images/DSCE-BG-PU_White_RM.png]<https://engineering.purdue.edu/ChE> Graduate Seminar Series [https://engineering.purdue.edu/GradDB/Photos/photo_17_4756032_card/alter?wid...] [cid:image004.png@01D7A627.B4349800] Dr. Siddharth Deshpande Faculty Lectureship Recipient Hosted by Dr. Jeffrey Greeley Bio: Dr. Siddharth Deshpande obtained his bachelor in technology from the Birla Institute of Technology and Science India in 2014. He then completed a MS with thesis at Carnegie Mellon University in 2016 under the guidance of Prof. Venkat Viswanathan and Prof. John Kitchin, and worked in the area of error quantification in atomistic modeling. He then obtained his PhD from Purdue University under the guidance of Prof. Jeffrey Greeley in 2021, and worked in the area of atomistical understanding of electro-chemical devices utilizing first-principles based approaches. ******* ******* Understanding Complex Heterogeneous Electrocatalytic Reactions Utilizing First-Principles Based Approaches Tuesday, September 14, 2021 3:00 p.m. - 4:15 p.m. FRNY G140 - No Receptions will be held this semester due to the pandemic - Abstract: Electro-chemical devices, as a result of their coupling to renewable energy sources and portability, are central to mitigating global climate crisis. Electro-catalytic devices, such as fuel cells, electrolyzers and metal-air batteries, form an important subset of electro-chemical devices, and make use of a catalytic material to drive the underlying electro-chemical reaction. However, compared to their thermal counterparts, these devices are still in their infancy and have only been commercialized for chemical feedstocks containing small molecules such as Cl2, H2, O2 and H2O. One of the major bottlenecks to their advancement is the complex nature of the electrified interface, present at the catalyst - electrolyte boundary, which makes it difficult to identify optimal catalytic candidates for such devices. To overcome these bottlenecks, there is a pressing need to understand the governing interactions at such interfaces, which can be studied utilizing first-principles based atomistic simulations. The successful implementation of such approaches, however, includes understanding of numerous interactions involving solvent effects, co-adsorption effects, solvent dissociation effects and charge transfer from the double layer, amongst others. To investigate these effects, two challenges need to be addressed: (i) navigating large phase space of possible atomic configurations, and (ii) understanding the complexities associated with accurately describing the underlying chemo-physical phenomenon at such interfaces. This work aims to address these challenges by development of powerful new algorithmic frameworks and workflows. A graph-theory based in-house algorithm is introduced to tackle problems related to the first challenge, and sophisticated workflows utilizing ab-initio based molecular dynamics, datamining, and charge transfer barrier estimation schemes are utilized to mitigate the latter challenge. These algorithms and workflows are then utilized to successfully understand complex electrocatalytic reactions such as ethanol electro-oxidation at Pt surfaces, an important reaction for direct alcohol fuel cell systems. Finally, it is demonstrated that such algorithmic approaches now form the basis to understand even more complex electro-catalytic morphologies and chemistries including, three phase boundaries, aprotic electrolytes, and larger reactant molecules such as those relevant to biomass chemistries. ******* ******* Davidson School of Chemical Engineering<https://engineering.purdue.edu/ChE> Purdue University West Lafayette, IN 47907 (765) 494-4050<tel:+17654944050> (c) 2019 Purdue University<http://www.purdue.edu/purdue/disclaimer.html> All rights reserved An equal access/equal opportunity university<http://www.purdue.edu/purdue/ea_eou_statement.html>