In brief

Using advanced computational simulations, A*STAR researchers unravelled the intricate mechanisms of iron carbide catalysts to enable sustainable and efficient ethylene production workflows for plastic synthesis.

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Atomic secrets of a green plastic catalyst

28 Dec 2023

New high-resolution chemical insights reveal novel opportunities for making plastic production greener, more cost-effective and more efficient.

Avoiding plastics altogether is a more sustainable choice, but given the pervasiveness of fossil-fuel derived plastics in our everyday lives, it’s a tough ask.

Wen-Qing Li, a Research Scientist at A*STAR’s Institute of High Performance Computing (IHPC), gave the example of light olefin such as ethylene—a simple molecule often derived from petroleum or natural gas—found in applications that include packaging, textiles and automotive components.

Thankfully, there are cleaner alternatives for making light olefins. Organic food waste and sewage produce hydrogen and carbon monoxide as it decomposes. Known as syngas, this mixture can be transformed into light olefins via specific catalyst-driven chemical reactions.

Sustainability research efforts are currently centred on optimising syngas to light olefin reactions by boosting efficiency and preventing the release of unwanted by-products such as methane.

Li and Jia Zhang, corresponding author of the study, noted that finding the best catalysts for these reactions can have far-reaching industry benefits: “Companies with optimised ethylene production processes can operate more cost-effectively and improve product quality, giving them a competitive edge in the market.”

Teaming up with collaborators from A*STAR’s Institute of Sustainability for Chemicals, Energy and Environment (ISCE2), Li and the researchers studied subtle and relatively unexplored chemical changes in iron carbide catalysts and how these impacted ethylene formation reactions.

Taking an out-of-the-box experimental approach, the researchers used density functional theory simulations to examine the chemical dynamics on the surface of iron carbide at a high resolution. They were particularly interested in the hydrogenation and mobility of surface carbon atoms during ethylene formation.

The study revealed never-before-seen insights into the intricate catalytic processes, including the observation that increasing the positive charge of iron atoms enhances the activity and selectivity for ethylene formation over methane. Li and colleagues also discovered that the movement of partially hydrogenated carbon intermediates on the iron carbide surface improved the overall reaction efficiency.

Li said that these findings contribute to broader efforts in making chemical processes more sustainable and less dependent on fossil fuels. Given the complex reaction scenarios on the iron carbide surface, the team has extended simulations incorporating advanced computational techniques planned to delve deeper into the catalyst’s reaction behaviours.

The A*STAR-affiliated researchers contributing to this research are from the Institute of High Performance Computing (IHPC) and the Institute of Sustainability for Chemicals, Energy and Environment (ISCE2).

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Li, W.-Q., Arce-Ramos, J.M., Sullivan, M.B., Poh, C.K., Chen, L., et al. Mechanistic insights into selective ethylene formation on the χ-Fe5C2 (510) surface. Journal of Catalysis 421, 185–193 (2022). | article

About the Researchers

Wen-Qing Li is a Research Scientist at A*STAR’s Institute of High-Performance Computing (IHPC). He earned his PhD from Jacobs University Bremen, Germany, in 2015, specialising in theoretical investigations of hydrogen production using metal-oxide catalysts. Joining IHPC in 2016, he worked on developing mixed metal oxide (Mo-V-O) catalysts for propylene selective oxidation. Since 2019, his research has focused on molecular modelling for reactor design using multiscale methodology. With extensive experience in heterogeneous catalysis, Li has made positive contributions to industrial projects and has authored articles in numerous esteemed journals.
Jia Zhang is currently a Principal Scientist I at A*STAR’s Institute of High Performance Computing (IHPC) in Singapore. She is the Group Manager of Sustainable Chemistry and Catalysis Group in the Department of Materials Science and Chemistry. She received her BS (2000) and MS (2003) degrees in Chemistry from Nankai University, China; and a PhD degree (2007) in Chemistry from the National University of Singapore. Zhang’s current research interests are in a low-carbon future by using traditional computational approaches, machine learning and high-throughput calculations to provide a deep understanding of catalytic systems and accelerate catalyst development. The Accelerated Catalyst Development Platform (ACDP), in which she served as a co-Investigator, received an IES Sustainability Award in 2023.

This article was made for A*STAR Research by Wildtype Media Group