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First-Principles Research on Adsorption of NOx on Pt Cluster and BaO Cluster Supported by γ-Al 2 O 3 (110) Surface
Technical Paper
2020-01-0357
ISSN: 0148-7191, e-ISSN: 2688-3627
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English
Abstract
Lean NOx trap (LNT) is a great potential NOx abatement method for lean-burn gasoline engines in consideration of exhaust aftertreatment cost and installation space. NOx firstly is adsorbed on storage sites during the lean-burn period, then reduced to N2 under catalysis of the catalyst sites in the rich-burn phase. There must be a spillover of NOx species between both types of sites. For a better understanding of this spillover process of NOx species between Pt (as the catalytic center) and BaO sites (as storage components in commercial catalyst), this work focused on the vital first step of spillover, the adsorption of NOx on clean substrate surface (γ-Al2O3 (110) surface) and Ba\Pt cluster supported by the surface. Based on first principles software VASP (Vienna Ab-initio Simulation Package), the most stable adsorption structures of NO with Pt3 clusters and (BaO)3 clusters on carrier γ- Al2O3 (110) surface were confirmed and the adsorption energy of these structures were compared. Meanwhile electronic structure analysis of these adsorption systems was investigated by analyzing DOS (density of state), Bader charge, charge density difference and COHP (crystal orbital Hamilton population). From electronic structure analysis methods mentioned above, a better view of electron transfer and bond formation between gas phase NOx molecules and supported BaO or Pt cluster was obtained. This work has laid a good foundation for the further research of NOx adsorption and reduction of LNT by providing a more microscopic explanation of NOx species spillover mechanism.
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Li, S., Zhang, Y., and zhao, J., "First-Principles Research on Adsorption of NOx on Pt Cluster and BaO Cluster Supported by γ-Al2O3 (110) Surface," SAE Technical Paper 2020-01-0357, 2020, https://doi.org/10.4271/2020-01-0357.Also In
References
- Lindholm , A. , Currier , N. , Li , J. , Yezerets , A. et al. Detailed Kinetic Modeling of NOxNOx Storage and Reduction with Hydrogen as the Reducing Agent and in the Presence of CO 2 and H 2 O over a Pt/Ba/Al Catalyst Journal of Catalysis 258 273 288 2008 10.1016/j.jcat.2008.06.022
- Epling , W.S. , Campbell , L.E. , Yezerets , A. , Currier , N.W. et al. Overview of the Fundamental Reactions and Degradation Mechanisms of NOx Storage/Reduction Catalysts Catalysis Reviews 46 163 245 2004 10.1081/cr-200031932
- Roy , S. , Hegde , M.S. , and Madras , G. Catalysis for NOx Abatement Applied Energy 86 2283 2297 2009 10.1016/j.apenergy.2009.03.022
- Olsson , L. , Persson , H. , Fridell , E. , Skoglundh , M. et al. A Kinetic Study of NO Oxidation and NOx Storage on Pt/Al 2 O 3 and Pt/BaO/Al 2 O 3 The Journal of Physical Chemistry B 105 6895 6906 2001 10.1021/jp010324p
- Mei , D. , Ge , Q. , Szanyi , J.P. , and Charles , H.F. First-Principles Analysis of NOx Adsorption on Anhydrous γ-Al 2 O 3 Surfaces The Journal of Physical Chemistry C 113 7779 7789 2009 10.1021/jp8103563
- Kwak , J. , Mei , D. , Yi , C. , Kim , D. et al. Understanding the Nature of Surface Nitrates in BaO/γ-Al 2 O 3 NOx Storage Materials: A Combined Experimental and Theoretical Study Journal of Catalysis 261
- Liu , Y. , Cen , W. , Feng , G. , Chu , Y. et al. First Principles Study on the Adsorption of Ptn (N=1-4) on γ-Al 2 O 3 (110) Surface Applied Surface Science 313 424 431 2014 10.1016/j.apsusc.2014.05.226
- Baraiya , B.A. , Mankad , V.J. , and Prafulla , K. Incisive Study on Stability and Vibrational Properties of NOx (x = 1 to 3) over Pt Surfaces: A Comparative Analysis Surface Science 6902019 10.1016/j.susc.2019.121467
- Perdew , J.P. , Burke , K. , and Ernzerhof , M. Generalized Gradient Approximation Made Simple Physical Review Letters 77 1996 10.1103/PhysRevLett.77.3865
- Perdew , J.P. , Burke , K. , and Ernzerhof , M. Generalized Gradient Approximation Made Simple Physical Review Letters 77 1996
- Kresse , G. and Furthmüller , J. Efficient Iterative Schemes for Ab Initio Total-Energy Calculations Using a Plane-Wave Basis Set Physical review B 54 16 11169 1996
- Kresse , G. and Joubert , D. From Ultrasoft Pseudopotentials to the Projector Augmented-Wave Method Physical Review b 59 3 1999 1758
- Blochl , P.E. Projector Augmented-Wave Method Phys Rev B Condens Matter 50 17953 17979 1994 10.1103/physrevb.50.17953
- Wang , V. , Xu , N. , Liu , J.-C. , Tang , G. , and Geng , W.T. 2019
- Digne , M. Use of DFT to Achieve a Rational Understanding of Acid Basic Properties of γ-Alumina Surfaces Journal of Catalysis 226 54 68 2004 10.1016/j.jcat.2004.04.020
- Lu , T. http://www.keinsci.com/research/molclus.html
- Frisch , M.J. , Trucks , G.W. , Schlegel , H.B. et al. 2016
- Maintz , S. , Deringer , V.L. , Esser , M. , Nelson , R. , Ertural , C. , Tchougréeff , A. , and Dronskowski , R.