Shape resonance spectra of lignin subunits

Author(s)

de Oliveira, Eliane M. ; Sanchez, Sergio d'A. ; Bettega, Marcio H. F. ; Natalense, Alexandra P. P. ; Lima, Marco A. P. ; Varella, Marcio T. do N.

• Document type: Journal article
• Source: PHYSICAL REVIEW A; v. 86, n. 2, p. 4-pg., 2012-08-20.

Abstract

We report integral cross sections for elastic electron scattering by the lignin subunits phenol, guaiacol, and p-coumaryl alcohol. Our calculations employed the Schwinger multichannel method with pseudopotentials and indicate three to four pi* shape resonances for each of these systems, suggesting that low-energy electrons could efficiently transfer energy into the lignin matrix. We also discuss dissociation mechanisms based on the calculated cross sections, available experimental data, virtual orbital analysis, and the knowledge on electron interactions with biomolecules. Our results point out a physical-chemical basis for electron-driven biomass delignification. The latter would be an essential step for efficient biofuel production from lignocellulosic materials. (AU)

• FAPESP's process: 08/58034-0 - Processing of sugarcane cellulose employing atmospheric pressure plasmas
• Grantee: Marco Aurelio Pinheiro Lima
• Support Opportunities: Program for Research on Bioenergy (BIOEN) - Thematic Grants