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Catalysts Webinar | Computational Catalysis for Sustainability

25 Oct 2023, 15:00 (CEST)

Predictive Catalysis, Interfacial Systems, Green Chemistry, Sustainable Energy
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Welcome from the Chair

12th Catalysts Webinar

Computational Catalysis for Sustainability

In the pursuit of a sustainable and clean energy future, computational catalysis stands out as a dynamic and pivotal research field that has witnessed remarkable growth in recent years. The past decade has seen exponential progress in computational speed and the development of robust software tools, enabling the realization of more realistic models (e.g., defects, solvation, thermal effects, etc.) and the application of powerful analysis techniques for deciphering chemical mechanisms and identifying active sites. Incorporating cutting-edge machine learning and descriptor-based methods has further propelled the exploration of catalyst screening, making it possible to identify promising candidates for sustainable catalysis with unparalleled efficiency. As computational catalysis continues to evolve, its impact on clean energy solutions and sustainability is expected to become ever more profound.

Date: 25 October 2023

Time: 3:00 pm CEST | 9:00 am EDT | 9:00 pm CST Asia

Webinar ID: 811 5877 4878

Webinar Secretariat:

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Event Chairs

Department of Chemical and Biological Engineering, The University of Alabama, Box 870203, Tuscaloosa, AL 35487, USA

Prof. Turner completed his B.S. in Chemical Engineering from Auburn University (1996) and his Ph.D. in Chemical Engineering from NC State University (2002). He spent several years in industry with Monsanto, Birmingham Steel, and Trinity Consultants. He joined the University of Alabama (UA) as an Assistant Professor in 2003, and he is now a Professor and Head of the Department of Chemical and Biological Engineering and the Director of the UA Polymers and Soft Materials Research Center. Over the past several years, he has been a visiting Faculty Fellow at NASA-Langley, the Naval Research Lab, and the Air Force Research Lab, Visiting Professor at Vanderbilt University, and an International Distinguished Professor at Shanghai University of Engineering Science. He has published approximately 125 journal articles in the areas of computational catalysis, interfacial phenomena, ionic liquids, and desalination, with the goal of making stronger connections to experimental observables.

Keynote Speakers

Institute of Computational Chemistry and Catalysis (IQCC), Universitat de Girona, Campus de Montilivi sn, 17071 Girona, Spain

Dr. Albert Poater (1979) completed his PhD in Chemistry in 2006, directed by Miquel Duran and Miquel Solà, at the University of Girona. After stays in Chile with Alejandro Toro-Labbé; in Montpellier with Odile Eisenstein and a long postdoctorate at the University of Salerno with Luigi Cavallo, in 2010 he became an independent researcher as Ramón y Cajal and JIN in Girona, apart from KAUST visiting researcher in Saudi Arabia and with Remi Chauvin at LCC-CNRS in Toulouse. In general, Dr. Poater has published around 300 papers, compiling more than 12000 citations (H = 61), in DFT calculations on the mechanism of inorganic and organometallic catalysis; and predictive catalysis using tools to describe reactivity, such as %VBur and steric maps. Computational research includes olefin metathesis by Ru-based catalysts or gold chemistry to undertake organometallic reactions and currently switching to green chemistry to remove and/or generate CO2: either water oxidation catalysis or transformation of alcohol into aldehydes with the generation of H2 as an energy source. He is the editor and board member of several journals, and in 2019 he received the ICREA Academia award.

Departamento de Química, Universidade de Aveiro, Campus Universitário de Santiago, 3810-193 Aveiro, Portugal

José obtained his Ph.D. in 2000, University of Porto, in the group of Prof. JAN Ferreira Gomes. In the period 2000-2007, José was a post-doc researcher in Barcelona (Faculty of Chemistry) under supervision of Prof. F. Illas, and in the University of Porto, viz. group of Prof. MAV Ribeiro da Silva. José is a researcher at CICECO, University of Aveiro, since December 2007. Scientific Interests: Aim: To use computers and computational methods in chemistry and in materials science. Keywords: Molecular Structure; Gas-phase thermochemistry; Reaction profiles; Adsorption (chemisorption and physisorption); Catalysis 1. Reactions at Interfaces 2. Adsorption of Gases in Porous Materials 3. Interactions of Ionic Liquids with (Bio)organics

Faculty of Physical Chemistry, University of Belgrade, Studentski trg 12-16, 11158 Belgrade, Serbia

Prof. Igor Pašti (1984) graduated in 2007 and obtained Ph.D. in 2009 at the University of Belgrade – Faculty of Physical Chemistry. Between 2007 and 2023 he made a number of academic visits to the Institute of Physical Chemistry (Germany), KTH (Sweden), Brandenburg Technical University (Germany), and Chemnitz Technical University (Germany). Currently, he is a full professor and vice-dean for research and Ph.D. studies at the University of Belgrade – Faculty of Physical Chemistry. He teaches Electrochemistry (BSc level), Electrode Kinetics (MSc and Ph.D. level), and Materials Science (MSc level). His research is focused on theoretical and experimental studies of electrode materials and surface processes related to energy conversion applications. He had published over 150 papers in peer-reviewed journals which received approx. 4000 citations (h-index 37).

Faculty of Chemistry, University Duisburg-Essen, Essen, Germany

Kai S. Exner began his chemistry studies in 2008 at Justus-Liebig-University (JLU) Giessen, Germany, and received his Ph.D. in the field of theoretical electrochemistry in the group of Prof. Herbert Over at the same university in 2015. In 2021, he was appointed tenure-track Professor (W1) for Theoretical Inorganic Chemistry at the University Duisburg-Essen (UDE), Germany. Supported by a million-euro funding of the Federal State of North Rhine Westphalia (NRW) for a project on the bifunctional oxygen electrocatalysis in metal-air batteries (NRW Return Program 2020), Dr. Exner is currently establishing his group at the Institute of Inorganic Chemistry of the UDE. His research interests include the application of ab initio methods in electrocatalysis and battery research, method development in electrochemistry, descriptor-based approaches for materials screening, microkinetic approaches for catalytic processes at electrified interfaces, as well as the investigation of biomolecules for drug delivery or biocatalytic applications. Up to now, Dr. Exner has published more than 75 scientific articles, and he is the corresponding author in more than 60 of them.



Presentation Title

Time in CEST

Time in EDT

Prof. Dr. C. Heath Turner

The University of Alabama

Chair Introduction

3:00 - 3:10 pm

9:00 – 9:10 am

Dr. Albert Poater

Universitat de Girona

Predictive chemistry: A New chance for DFT

3:10 - 3:30 pm

9:10 – 9:30 am

Dr. José Gomes

Universidade de Aveiro


3:30 - 3:50 pm

9:30 – 9:50 am

Prof. Dr. Igor Pašti

University of Belgrade

Face and Facade of Single-Atom Catalysts

3:50 - 4:10 pm

9:50 – 10:10 am

Prof. Dr. Kai Exner

University Duisburg-Essen

Theoretical Description of Energy Storage
and Conversion Processes

4:10 - 4:30 pm

10:10 – 10:30 am

Q&A Session

4:30 - 4:45 pm

10:30 – 10:45 am

Prof. Dr. C. Heath Turner

The University of Alabama

Closing of Webinar

4:45 - 4:50 pm

10:45 – 10:50 am

Relevant Special Issues

Theory-Guided Electrocatalysis and Photocatalysis

Edited by Fengyu Li and Jingxiang Zhao
Deadline for manuscript submissions: 15 November 2023

The Role of Catalysts in Functionalization of C-H and C-C Bonds II

Edited by Mohamed Mokhtar M. Mostafa, Tamer S. Saleh and Nesreen S. Ahmed
Deadline for manuscript submissions: 31 December 2023

Advances in Catalysis in Nitrogen-to-Ammonia Fixation

Edited by Jianyun Zheng and Huaijuan Zhou
Deadline for manuscript submissions: 29 February 2024

Feature Review Papers in Section Computational Catalysis

Edited by Laura Orian and Albert Poater
Deadline for manuscript submissions: 31 March 2024

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