Hostname: page-component-586b7cd67f-g8jcs Total loading time: 0 Render date: 2024-11-24T13:32:13.908Z Has data issue: false hasContentIssue false
  • English
  • Français

Silver Nanoparticles for Catalysis of Hydrogen Peroxide Decomposition: Atomistic Modeling

Published online by Cambridge University Press:  30 July 2015

Riley T. Paulsen  and
Dmitri S. Kilin
Riley T. Paulsen
Affiliation:
Department of Chemistry, University of South Dakota, 414 E. Clark St., Vermillion, SD 57069, U.S.A.
Dmitri S. Kilin
Affiliation:
Department of Chemistry, University of South Dakota, 414 E. Clark St., Vermillion, SD 57069, U.S.A.
Get access

Abstract

The interest in adopting hydrogen peroxide (H2O2) rocket propulsion systems has rekindled because H2O2 is more environmentally friendly than alternative propellants, has a high density to maximize the oxidizer-to-fuel ratio, and is able to be stored non-cryogenically. Simulations utilizing ab initio molecular dynamics have been generated to analyze the decomposition of H2O2 on the surface of a silver (Ag) metal cluster. The electronic structure for an atomic model of gaseous H2O2 molecules in the vicinity of an Ag13 cluster – one central Ag atom coordinated by the remaining twelve Ag atoms – was analyzed through density functional theory (DFT). After undergoing thermalization, the system was equilibrated at a high temperature of approximately 2000 K. The molecular dynamics did confirm that the Ag catalyst functions in facilitating the H2O2 decomposition to the final products of water and oxygen, while that the overall mechanism contains several intermediates.

Keywords

catalyticnanostructureAg
Type
Articles
Information
MRS Online Proceedings Library (OPL) , Volume 1787: Symposium U – The Interplay of Structure and Carrier Dynamics in Energy-Relevant Nanomaterials , 2015 , pp. 21 - 25
Copyright
Copyright © Materials Research Society 2015 

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

References

REFERENCES

Xia, Y.; Yang, H.; Campbell, C. T. Nanoparticles for Catalysis. Acc. Chem. Res. 2013, 46, 1671–1672.CrossRefGoogle ScholarPubMed
Baruah, B.; Gabriel, G. J.; Akbashev, M. J.; Booher, M. E. Facile Synthesis of Silver Nanoparticles Stabilized by Cationic Polynorbornenes and Their Catalytic Activity in 4-Nitrophenol Reduction. Langmuir 2013, 29, 4225–4234.CrossRefGoogle ScholarPubMed
Christopher, P.; Xin, H.; Linic, S. Visible-Light-Enhanced Catalytic Oxidation Reactions on Plasmonic Silver Nanostructures. Nature Chemistry 2011, 3, 467–472.CrossRefGoogle ScholarPubMed
Linic, S.; Barteau, M. A. Construction of a Reaction Coordinate and a Microkinetic Model For ethylene Epoxidation on Silver from Dft Calculations and Surface Science Experiments. J. Catal. 2003, 214, 200–212.CrossRefGoogle Scholar
Kilin, D. S.; Prezhdo, O. V.; Xia, Y. N. Shape-Controlled Synthesis of Silver Nanoparticles: Ab Initio Study of Preferential Surface Coordination with Citric Acid. Chem. Phys. Lett. 2008, 458, 113–116.CrossRefGoogle Scholar
Jensen, S.; Kilin, D. In Nanotechnology for Sustainable Energy; He, H., Burghaus, U., Qiao, S., Eds.; American Chemical Society: Washington, DC, 2013; Vol. 1140.CrossRefGoogle Scholar
He, D.; Jones, A. M.; Garg, S.; Pham, A. N.; Waite, T. D. Silver Nanoparticle−Reactive Oxygen Species Interactions: Application of a Charging−Discharging Model. The Journal of Physical Chemistry C 2011, 115, 5461–5468.CrossRefGoogle Scholar
Meng, Q.; Chen, J.; Kilin, D. Proton Reduction at Surface of Transition Metal Nanocatalysts. Molecular Simulation 2015, 41, 134–145.CrossRefGoogle Scholar
Meng, Q. G.; Yao, H.; , D., K. In Nanotechnology for Sustainable Energy; Hu, Y. H., Burghaus, U., Qiao, S., Eds.; American Chemical Society: Washington, DC, 2013; Vol. 1140.CrossRefGoogle Scholar
Meng, Q. G.; May, P. S.; Berry, M. T.; Kilin, D. Sequential Hydrogen Dissociation from a Charged Pt13h24 Cluster Modeled by Ab Initio Molecular Dynamics. Int. J. Quantum Chem 2012, 112, 3896–3903.CrossRefGoogle Scholar
Kohn, W.; Sham, L. J. Self-Consistent Equations Including Exchange and Correlation Effects. Physical Review 1965, 140, A1133–A1138.CrossRefGoogle Scholar
Kresse, G.; Furthmuller, J. Efficient Iterative Schemes for Ab Initio Total-Energy Calculations Using a Plane-Wave Basis Set. Phys. Rev. B 1996, 54, 11169–11186.CrossRefGoogle ScholarPubMed
Wang, Y.; Balbuena, P. Ab Initio Molecular Dynamics Simulations of the Oxygen Reduction Reaction on a Pt(111) Surface in the Presence of Hydrated Hydronium (H3o)+(H2o)2: Direct or Series Pathway? J. Phys. Chem. B 2005, 109, 14896–14907.CrossRefGoogle ScholarPubMed
Kehrer, J. P. The Haber-Weiss Reaction and Mechanisms of Toxicity Toxicology 2000, 149, 43–50.CrossRefGoogle ScholarPubMed
Campbell, F. W.; Belding, S. R.; Baron, R.; Xiao, L.; Compton, R. G. Hydrogen Peroxide Electroreduction at a Silver-Nanoparticle Array: Investigating Nanoparticle Size and Coverage Effects. The Journal of Physical Chemistry C 2009, 113, 9053–9062.CrossRefGoogle Scholar
Wernimont, E. V., M.; Garbodwn, G.; Mullens, P . In General Kinetics LLC Aliso Viejo, CA 92656, 1999.Google Scholar
Ak, M. A.; Ulas, A.; Sümer, B.; Yazıcı, B.; Yıldırım, C.; Gönc, L. O.; Orhan, F. E. An Experimental Study on the Hypergolic Ignition of Hydrogen Peroxide and Ethanolamine. Fuel 2011, 90, 395–398.CrossRefGoogle Scholar