Boosting the Transesterification Reaction by Adding a Single Na Atom into g-C 3 N 4 Catalyst for Biodiesel Production: A First-Principles Study

Elim Kim, Ayuk Corlbert Ayuk, Deog-Keun Kim (), Hak Joo Kim () and Hyung Chul Ham ()
Additional contact information
Elim Kim: Department of Chemistry and Chemical Engineering, Inha University, 100 Inha-ro, Michuhol-gu, Incheon 22212, Korea
Ayuk Corlbert Ayuk: Department of Chemistry and Chemical Engineering, Inha University, 100 Inha-ro, Michuhol-gu, Incheon 22212, Korea
Deog-Keun Kim: Energy Resources Upcycling Research Laboratory, Korea Institute of Energy Research, 152 Gajeong-ro, Yuseong-gu, Daejeon 34129, Korea
Hak Joo Kim: Carbon Conversion Research Laboratory, Korea Institute of Energy Research, 152 Gajeong-ro, Yuseong-gu, Daejeon 34129, Korea
Hyung Chul Ham: Department of Chemistry and Chemical Engineering, Inha University, 100 Inha-ro, Michuhol-gu, Incheon 22212, Korea

Energies, 2022, vol. 15, issue 22, 1-13

Abstract: Increasing environmental problems and the energy crisis have led to interest in the development of alternative energy. One of the most promising sustainable alternatives to fossil fuel is biodiesel which is typically produced from the transesterification of refined vegetable oils using a homogeneous base catalyst. However, the current process limitations and steep production costs associated with the use of homogeneous catalysts have limited the global-wide acceptance of biodiesel. Heterogeneous catalysts have been considered suitable alternatives, but they still suffer from low catalytic activity. In this study, by using density functional theory (DFT) calculations, we examined the electronic and catalytic activity of the single Na-doped graphitic carbon nitrides (indicated by Na-doped g-C 3 N 4 ) toward the efficient biodiesel (acetic acid methyl ester) production via the transesterification of triglyceride (triacetin). Our DFT calculation on reaction energetics and barriers revealed the enhancement of biodiesel productivity in the Na-doped catalyst compared to the pristine g-C 3 N 4 catalyst. This was related to the large reduction of the barrier in the rate-limiting step. In addition, we investigated the acidity/basicity and electron distribution and density of state for the Na-doped and pristine g-C 3 N 4 catalysts to better understand the role of the Na atom in determining the transesterification reaction. This study highlights the importance of the dopant in a g-C 3 N 4 catalyst in determining the transesterification reaction, which may open new routes to improve biodiesel production.

Keywords: biodiesel; graphitic carbon nitrides; transesterification; heterogenous catalysts; methanol dissociation (search for similar items in EconPapers)
JEL-codes: Q Q0 Q4 Q40 Q41 Q42 Q43 Q47 Q48 Q49 (search for similar items in EconPapers)
Date: 2022
References: View references in EconPapers View complete reference list from CitEc
Citations: View citations in EconPapers (1)

Downloads: (external link)
https://www.mdpi.com/1996-1073/15/22/8432/pdf (application/pdf)
https://www.mdpi.com/1996-1073/15/22/8432/ (text/html)

Related works:
This item may be available elsewhere in EconPapers: Search for items with the same title.

Export reference: BibTeX RIS (EndNote, ProCite, RefMan) HTML/Text

Persistent link: https://EconPapers.repec.org/RePEc:gam:jeners:v:15:y:2022:i:22:p:8432-:d:969571

Access Statistics for this article

Energies is currently edited by Ms. Agatha Cao

More articles in Energies from MDPI
Bibliographic data for series maintained by MDPI Indexing Manager ().