Presentation Title

Synthesis of Hydrogen Peroxide on Graphene Surfaces

Faculty Mentor

Michael Groves

Start Date

17-11-2018 12:30 PM

End Date

17-11-2018 2:30 PM

Location

CREVELING 31

Session

POSTER 2

Type of Presentation

Poster

Subject Area

physical_mathematical_sciences

Abstract

Hydrogen peroxide (H2O2) is an essential commodity to the general public. The industry standard uses anthrahydroquinone (AHQ) which produces a large yield of hydrogen peroxide, but also involves many side reactions to purify the H2O2 and regenerate AHQ1. Graphene can be an alternative catalyst to AHQ. Graphene sheets appear to be a poor catalyst, however, graphene nanoribbons are predicted to be a more favorable catalyst. This suggests that edges on graphene are important. By creating holes in a carbon sheet, edges can be recreated. GPAW calculates the quantum mechanical energy of a molecular system using density functional theory (DFT). The atomic simulation environment (ASE) then optimizes the position of the atoms based on that energy. Both the singlet and triplet states are evaluated because of the spins states of O2 and its products. An automated nudged elastic band (autoNEB) method was used to calculate the reaction pathway and determine the barriers2. The pathway of a one carbon removed case will be compared to the nanoribbon with an infinite edge and will show the edge effect is found despite only having one carbon removed from the active site.

1Campos-Martin, J. M., Blanco-Brieva, G., & Fierro, J. L. (2006). Hydrogen peroxide synthesis: an outlook beyond the anthraquinone process. Angewandte Chemie International Edition, 45 (42), 6962-6984. doi: 10.1002/anie.200503779

2Kolsbjerg, E. L., Groves, M. N., & Hammer, B. (2016). An automated nudged elastic band method. The Journal of Chemical Physics, 145 (9), 094107. doi: 10.1063/1.4961868

This document is currently not available here.

Share

COinS
 
Nov 17th, 12:30 PM Nov 17th, 2:30 PM

Synthesis of Hydrogen Peroxide on Graphene Surfaces

CREVELING 31

Hydrogen peroxide (H2O2) is an essential commodity to the general public. The industry standard uses anthrahydroquinone (AHQ) which produces a large yield of hydrogen peroxide, but also involves many side reactions to purify the H2O2 and regenerate AHQ1. Graphene can be an alternative catalyst to AHQ. Graphene sheets appear to be a poor catalyst, however, graphene nanoribbons are predicted to be a more favorable catalyst. This suggests that edges on graphene are important. By creating holes in a carbon sheet, edges can be recreated. GPAW calculates the quantum mechanical energy of a molecular system using density functional theory (DFT). The atomic simulation environment (ASE) then optimizes the position of the atoms based on that energy. Both the singlet and triplet states are evaluated because of the spins states of O2 and its products. An automated nudged elastic band (autoNEB) method was used to calculate the reaction pathway and determine the barriers2. The pathway of a one carbon removed case will be compared to the nanoribbon with an infinite edge and will show the edge effect is found despite only having one carbon removed from the active site.

1Campos-Martin, J. M., Blanco-Brieva, G., & Fierro, J. L. (2006). Hydrogen peroxide synthesis: an outlook beyond the anthraquinone process. Angewandte Chemie International Edition, 45 (42), 6962-6984. doi: 10.1002/anie.200503779

2Kolsbjerg, E. L., Groves, M. N., & Hammer, B. (2016). An automated nudged elastic band method. The Journal of Chemical Physics, 145 (9), 094107. doi: 10.1063/1.4961868