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All Journal Bulletin of Chemical Reaction Engineering & Catalysis
Huyen, Nguyen Ngoc
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Chemical Engineering, Chemistry & Bioengineering Chemistry

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NO Dissociation on Platinum and Platinum-Rhodium Alloy: A Theoretical Investigation Vu, Khanh Bao; Phung, Khoa Thanh; Thong, Le Hoang; Linh, Bui Thi; Huyen, Nguyen Ngoc
Bulletin of Chemical Reaction Engineering & Catalysis 2024: BCREC Volume 19 Issue 1 Year 2024 (April 2024)
Publisher : Masyarakat Katalis Indonesia - Indonesian Catalyst Society (MKICS)

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.9767/bcrec.20070

Abstract

In this computational study, the preferential adsorption and co-adsorption sites of various chemical species (N, O, and NO) on the Pt (111) and Rh3Pt (111) surfaces were identified. The preferential adsorption site for NO and co-adsorption sites for N and O on the Pt (111) surface are the hollow (fcc) sites; and these on the Rh3Pt (111) surface are the hollow (fcc1) site and hollow N(hcp2)-O(fcc1) sites, respectively. The activation energies of the NO dissociation reaction on the Pt (111) and Rh3Pt (111) catalytic surfaces are 2.35 and 2.02 eV, respectively. The lower activation energy of the NO decomposition on the Rh3Pt (111) surface is explained by the stronger back-donation from the 4d orbital of the Rh atoms to the 2π* anti-bonding orbital of the NO molecule. The activation energies of the N and O recombination reaction on the Pt (111) and Rh3Pt (111) catalytic surfaces are 1.51 and 2.30 eV, respectively. The study indicates that the Rh3Pt (111) surface not only facilitates the NO decomposition but also better prevents N and O from recombination. Copyright © 2024 by Authors, Published by BCREC Group. This is an open access article under the CC BY-SA License (https://creativecommons.org/licenses/by-sa/4.0).
Co-Authors Linh, Bui Thi Phung, Khoa Thanh Thong, Le Hoang Vu, Khanh Bao