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Title: The quantum mechanics derived atomistic mechanism underlying the acceleration of catalytic CO oxidation on Pt(110) by surface acoustic waves

Quantum mechanics simulations unveil the mechanism of surface acoustic waves (SAW) enhancement of CO oxidation on Pt(110) via shock spikes.
Authors:
 [1] ;  [1] ;  [1] ;  [2] ;  [2] ;  [2] ;  [3] ;  [1]
  1. California Inst. of Technology (CalTech), Pasadena, CA (United States)
  2. CNR-ICCOM and IPCF, Pisa (Italy)
  3. California Inst. of Technology (CalTech), Pasadena, CA (United States); CNR-ICCOM and IPCF, Pisa (Italy)
Publication Date:
Grant/Contract Number:
AR0000552
Type:
Accepted Manuscript
Journal Name:
Journal of Materials Chemistry. A
Additional Journal Information:
Journal Volume: 4; Journal Issue: 31; Journal ID: ISSN 2050-7488
Publisher:
Royal Society of Chemistry
Research Org:
California Inst. of Technology (CalTech), Pasadena, CA (United States)
Sponsoring Org:
USDOE Advanced Research Projects Agency - Energy (ARPA-E)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
OSTI Identifier:
1437589

An, Qi, Qian, Jin, Nielsen, Robert R., Sementa, Luca, Barcaro, Giovanni, Negreiros, Fabio R., Fortunelli, Alessandro, and Goddard, III, William A.. The quantum mechanics derived atomistic mechanism underlying the acceleration of catalytic CO oxidation on Pt(110) by surface acoustic waves. United States: N. p., Web. doi:10.1039/c6ta03669d.
An, Qi, Qian, Jin, Nielsen, Robert R., Sementa, Luca, Barcaro, Giovanni, Negreiros, Fabio R., Fortunelli, Alessandro, & Goddard, III, William A.. The quantum mechanics derived atomistic mechanism underlying the acceleration of catalytic CO oxidation on Pt(110) by surface acoustic waves. United States. doi:10.1039/c6ta03669d.
An, Qi, Qian, Jin, Nielsen, Robert R., Sementa, Luca, Barcaro, Giovanni, Negreiros, Fabio R., Fortunelli, Alessandro, and Goddard, III, William A.. 2016. "The quantum mechanics derived atomistic mechanism underlying the acceleration of catalytic CO oxidation on Pt(110) by surface acoustic waves". United States. doi:10.1039/c6ta03669d. https://www.osti.gov/servlets/purl/1437589.
@article{osti_1437589,
title = {The quantum mechanics derived atomistic mechanism underlying the acceleration of catalytic CO oxidation on Pt(110) by surface acoustic waves},
author = {An, Qi and Qian, Jin and Nielsen, Robert R. and Sementa, Luca and Barcaro, Giovanni and Negreiros, Fabio R. and Fortunelli, Alessandro and Goddard, III, William A.},
abstractNote = {Quantum mechanics simulations unveil the mechanism of surface acoustic waves (SAW) enhancement of CO oxidation on Pt(110) via shock spikes.},
doi = {10.1039/c6ta03669d},
journal = {Journal of Materials Chemistry. A},
number = 31,
volume = 4,
place = {United States},
year = {2016},
month = {6}
}

Works referenced in this record:

Control of Chemical Reactions by Feedback-Optimized Phase-Shaped Femtosecond Laser Pulses
journal, October 1998

Generalized Gradient Approximation Made Simple
journal, October 1996
  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

Projector augmented-wave method
journal, December 1994

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996

A climbing image nudged elastic band method for finding saddle points and minimum energy paths
journal, December 2000
  • Henkelman, Graeme; Uberuaga, Blas P.; Jónsson, Hannes
  • The Journal of Chemical Physics, Vol. 113, Issue 22, p. 9901-9904
  • DOI: 10.1063/1.1329672