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게시판

세미나

1. 일시: 12월 26(월), 11:00~

2. 장소: KI빌딩(E4), Connect Room (2F)

3. 주제: “Theoretical Approach to Biomass Conversion in Heterogeneous Catalysis”

4. 문의: 이수현(suehyun@kaist.ac.kr, 내선 1752)

5. 주관: 정유성 교수님 (내선 1712)

6. Abstract:

Biomass utilization is vital to the sustainable energy future as it is one of the few renewable sources of carbon. The biomass utilization typically begins with depolymerization to break the monomer chain links. However, the depolymerized products are not suitable to replace petroleum-derived fuels and chemicals due to oxygen functional groups. Recent experimental results have shown that oxygen removal of lignin monomers is active in presence of noble metal catalysts and hydrogen. Finding an alternative cheap metal catalyst with similar characteristics will be a key to economic viability.      In search of the ideal catalyst, multiscale modeling can provide useful insights. A specific application includes the prediction of macroscopic observation from first-principles. Furthermore, first-principle-based descriptor modeling enable rapid search for active novel catalysts by overcoming computational burden of biomass simulation. In this seminar, we will elucidate the reaction mechanism behind lignin monomer hydrodeoxygenation on noble metal via density functional theory and microkinetic modeling. This work is the very first to reproduce experimental observation for a lignin monomer conversion on metal catalyst.  We will also present the first-principle-based models designed to overcome the challenges of biomass modeling.

 

* 첨부: Abstract