Friday, 26 September 2025 11:00am – 12:00pm

This seminar will be delivered in Lecture Theatre 1

Speaker: Dr Supawadee Namuangruk

Host: Dr Marcello Solomon

Title: Computational Insights into CO₂ Valorization

Abstract

The increasing concentration of CO₂ in the atmosphere presents a critical challenge, significantly contributing to climate change and global warming. Carbon Capture and Utilization (CCU) has emerged as a promising approach to reduce atmospheric CO₂ levels while producing valuable products. In our research, the capture and separation of CO₂ from flue gases using metal-organic frameworks (MOFs) have been extensively studied through multiscale modeling techniques, including Grand Canonical Monte Carlo Simulation (GCMC), Molecular Dynamics Simulation, and Density Functional Theory (DFT). These efforts aim to develop high-performance adsorbents for experimental processes such as pressure swing adsorption (PSA) and temperature swing adsorption (TSA).

Beyond CO₂ capture, its utilization through electrochemical reduction (CO₂RR) represents a promising pathway for CO₂ recycling and energy regeneration. Our research focuses on developing advanced electrocatalysts with enhanced product selectivity and efficient conversion of CO₂ into valuable C₂+ products. A major challenge in this process is achieving efficient carbon-carbon (C-C) coupling reactions, a critical step for producing multi-carbon products. To address this challenge, we employed atomistic modeling to gain a molecular-level understanding of the electronic properties of electrocatalysts and their interactions with reaction intermediates. Our approach involved designing single and dual transition metal-doped two-dimensional (2D) materials as potential catalysts. The results reveal that the oxidation states of transition metals, influenced by their d-orbital occupancy, play a pivotal role in modulating the electronic properties of the catalysts. This modulation significantly affects their reactivity, reaction pathways, and product selectivity. By fine-tuning the electronic and structural properties of these materials, our findings provide valuable insights into the design of high-performance electrocatalysts for CO₂RR.

Bio
2001 – B.Sc. in Chemistry, Kasetsart University, Thailand

2003 – M.Sc. in Chemistry, Kasetsart University, Thailand

2007 – Ph.D. in Chemistry, Kasetsart University, Thailand

2008-2009 – Postdoc, Humboldt University, Germany

2007-2012 – Researcher, Nanoscale Simulation Laboratory, National Nanotechnology Center (NANOTEC), Thailand

2013-2017 – Senior Researcher, Nanoscale Simulation Laboratory, National Nanotechnology Center (NANOTEC), Thailand

2018-Present – Principal Researcher, Nanoscale Simulation Research Team, National Nanotechnology Center (NANOTEC), Thailand

2018-Present – Adjunct Professor, Shanghai University, China

2020-Present – President, The Computational Science and Engineering Association, Thailand