First principles investigation of NO2 and SO2 adsorption on gamma-Al2O3 supported mono- and diatomic metal clusters

Date

2014-01-01

Author

Artuc, Zuleyha
Toffoli, Hande
Toffoli, Daniele

Metadata

Show full item record

This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Item Usage Stats

149
views

0
downloads

NOx storage/reduction catalysts have been developed in the 1990's to minimize the emission of harmful NO and NO2 gases as a result of lean burning in diesel engines. Sulfur poisoning of the catalyst occurs when SOx (x = 2-3) species present in the fuel react aggressively with both the storage and the precious metal redox components. In the present work, DFT calculations within the plane wave, pseudopotential GGA framework were performed to study NO2 and SO2 adsorption on mono and diatomic clusters of Pt and Rh supported on the gamma-Al2O3 (100) surface. The most stable adsorption geometries for the clusters on the surface were identified and used as anchoring points for the adsorption of NO2 and SO2 molecules. Binding energies of a large number of NO2 and SO2 adsorption geometries were reported. In all cases where direct comparison between NO2 and SO2 binding geometries was possible, NO2 binding energies were observed to be larger than SO2 binding energies, in some cases by more than 1 eV.

Subject Keywords

Storage-Reduction, Gamma-Alumina, PT/BAO/AL2O3, RH; , Catalysts , NSR, DFT, Surfaces, Size, BAO

URI

https://hdl.handle.net/11511/42361

Journal

RSC ADVANCES

DOI

https://doi.org/10.1039/c4ra05051g

Collections

Department of Physics, Article

Suggestions

OpenMETU
Core

Study of water-oil emulsion combustion in large pilot power plants for fine particle matter emission reduction Allouis, Christophe Gerard; L'Insalata, A.; Fortunato, L.; Saponaro, A.; Beretta, F. (2007-04-01) The combustion of heavy fuel oil for power generation is a great source of carbonaceous and inorganic particle emissions, even though the combustion technologies and their efficiency are improving. The information about the size distribution function of the particles originated by trace metals present into the fuels is not adequate. In this paper, we focused our attention the influence of emulsion oil-water on the larger distribution mode of both the carbonaceous and metallic particles. Isokinetic sampling ...
Development of anodes for direct oxidation of methane fuel in solid oxide fuel cells Akdeniz, Yelda; Timurkutluk, Bora; Timurkutluk, Cigdem (2016-06-22) In addition to pure hydrogen, solid oxide fuel cells (SOFCs) can utilize hydrocarbons as a fuel. However, conventional Ni-based anodes exhibit an excellent catalytic activity towards the hydrocarbon cracking reaction and thus the carbon deposition occurs in the anode. The deposited carbons quickly deactivate the anode irreversibly by covering the active surface of the anode catalyst. As a result, a significant degradation in the cell performance can be seen. In this study, the anode structure is modified by...
Modeling the effect of SCR denox unit on diesel engine performance Pelen, Pelsu; Kazanç Özerinç, Feyza; Department of Mechanical Engineering (2020) The design of the internal combustion engines and the aftertreatment systems cannot be considered independently since imposing an aftertreatment equipment into the exhaust system brings extra backpressure which in turn decreases the engine efficiency and increases the fuel consumption and CO2 emission. In the present study, the existing 3D monolith reactor model in COMSOL Multiphysics® applications is modified to account for an SCR deNOx unit having 600 cpsi cell density by using exhaust mass flow rate and ...
In-situ incorporation of binder during sol-gel preparation of Pd-based sulfated zirconia for reduction of nitrogen oxides under lean-burn conditions: Effect on activity and wash-coating characteristics Sinha Majumdar, Sreshtha; Çelik, Gökhan; Alexander, Anne-Marie; Gawade, Preshit; Ozkan, Umit S. (2017-03-01) We have developed a dual-catalyst aftertreatment system for reducing nitrogen oxides (NOx) in the exhaust stream of natural gas-fired lean-burn engines by utilizing the unburned hydrocarbons present in the engine exhaust. The dual-catalyst bed consists of a physical mixture of a reduction catalyst (Pd/SZ) and an oxidation catalyst (Co/CeO2). In order to make this dual-catalyst system viable for practical use in the real aftertreatment units, it is necessary to develop a catalytically active washcoat for loa...
Thermodynamic analysis of plasma-assisted reforming of methane Maşera, Kemal; Taylan, Onur; Sustainable Environment and Energy Systems (2016-6) Conventional techniques of syngas production use the exhaust gas of combustion of fossil fuels or feedstock like biomass itself. High temperatures are required for this process. To achieve necessary high temperatures, about 30% of feedstock is used initially. Another disadvantage of these conventional techniques is the tar formation which can damage the system by blocking the equipment. On the other hand, plasma processes are more efficient techniques to convert energy like solar, electrical, etc. int...

Citation Formats

Z. Artuc, H. Toffoli, and D. Toffoli, “First principles investigation of NO2 and SO2 adsorption on gamma-Al2O3 supported mono- and diatomic metal clusters,” RSC ADVANCES, pp. 48492–48506, 2014, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/42361.