Journal
COMPUTATIONAL AND THEORETICAL CHEMISTRY
Volume 989, Issue -, Pages 7-17Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.comptc.2012.02.032
Keywords
Density functional theory methods; Ammonia oxidation catalysis; Ammonia adsorption; Amide adsorption; Platinum catalyst; Hydrogen production
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Funding
- Center for Electrochemical Engineering Research at Ohio University
- Department of Defense through the US Army Construction Engineering Research Laboratory [W9132T-09-10001]
- National Science Foundation [TG-CTS100041]
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This study examined the adsorption of reactants (NH3 and OH) and intermediates (NH2, NH, N and H2O) formed during the oxidation of ammonia by hydroxyl on platinum. Specifically, four clusters were used to model the catalytic surface in the Pt(111) orientation. Structural, electronic and vibrational properties were calculated using Density Functional Theory (DFT). The molecules resided in the favored positions predicted by prior experimental observations and DFT calculations, while the adsorption energies followed the trend: H2O < NH3 < OH < NH2 < NH
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