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Title: Phonocatalysis. An ab initio simulation experiment

Abstract

Using simulations, we postulate and show that heterocatalysis on large-bandgap semiconductors can be controlled by substrate phonons, i.e., phonocatalysis. With ab initio calculations, including molecular dynamic simulations, the chemisorbed dissociation of XeF{sub 6} on h-BN surface leads to formation of XeF{sub 4} and two surface F/h-BN bonds. The reaction pathway and energies are evaluated, and the sorption and reaction emitted/absorbed phonons are identified through spectral analysis of the surface atomic motion. Due to large bandgap, the atomic vibration (phonon) energy transfer channels dominate and among them is the match between the F/h-BN covalent bond stretching and the optical phonons. We show that the chemisorbed dissociation (the pathway activation ascent) requires absorption of large-energy optical phonons. Then using progressively heavier isotopes of B and N atoms, we show that limiting these high-energy optical phonons inhibits the chemisorbed dissociation, i.e., controllable phonocatalysis.

Authors:
;  [1]
  1. University of Michigan, Department of Mechanical Engineering, Ann Arbor, MI 48105-2125 (United States)
Publication Date:
OSTI Identifier:
22611492
Resource Type:
Journal Article
Journal Name:
AIP Advances
Additional Journal Information:
Journal Volume: 6; Journal Issue: 6; Other Information: (c) 2016 Author(s); Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 2158-3226
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; ABSORPTION; CHEMISORPTION; COMPUTERIZED SIMULATION; COVALENCE; DISSOCIATION; EMISSION; ISOTOPES; PHONONS; SEMICONDUCTOR MATERIALS; SUBSTRATES; SURFACES; XENON FLUORIDES

Citation Formats

Kim, Kwangnam, and Kaviany, Massoud. Phonocatalysis. An ab initio simulation experiment. United States: N. p., 2016. Web. doi:10.1063/1.4955054.
Kim, Kwangnam, & Kaviany, Massoud. Phonocatalysis. An ab initio simulation experiment. United States. https://doi.org/10.1063/1.4955054
Kim, Kwangnam, and Kaviany, Massoud. 2016. "Phonocatalysis. An ab initio simulation experiment". United States. https://doi.org/10.1063/1.4955054.
@article{osti_22611492,
title = {Phonocatalysis. An ab initio simulation experiment},
author = {Kim, Kwangnam and Kaviany, Massoud},
abstractNote = {Using simulations, we postulate and show that heterocatalysis on large-bandgap semiconductors can be controlled by substrate phonons, i.e., phonocatalysis. With ab initio calculations, including molecular dynamic simulations, the chemisorbed dissociation of XeF{sub 6} on h-BN surface leads to formation of XeF{sub 4} and two surface F/h-BN bonds. The reaction pathway and energies are evaluated, and the sorption and reaction emitted/absorbed phonons are identified through spectral analysis of the surface atomic motion. Due to large bandgap, the atomic vibration (phonon) energy transfer channels dominate and among them is the match between the F/h-BN covalent bond stretching and the optical phonons. We show that the chemisorbed dissociation (the pathway activation ascent) requires absorption of large-energy optical phonons. Then using progressively heavier isotopes of B and N atoms, we show that limiting these high-energy optical phonons inhibits the chemisorbed dissociation, i.e., controllable phonocatalysis.},
doi = {10.1063/1.4955054},
url = {https://www.osti.gov/biblio/22611492}, journal = {AIP Advances},
issn = {2158-3226},
number = 6,
volume = 6,
place = {United States},
year = {Wed Jun 15 00:00:00 EDT 2016},
month = {Wed Jun 15 00:00:00 EDT 2016}
}