Modeling adsorption reactions of ammonium perchlorate on rutile and anatase surfaces
Jerimiah A. Zamora
Department of Mechanical Engineering, Texas Tech University, Lubbock, Texas, USA
Search for more papers by this authorArmando de Rezende
Department of Mechanical Engineering, Texas Tech University, Lubbock, Texas, USA
Search for more papers by this authorReed Nieman
Department of Chemistry and Biochemistry, Texas Tech University, Lubbock, Texas, USA
Search for more papers by this authorNeil Vaz
Department of Mechanical Engineering, Texas Tech University, Lubbock, Texas, USA
Search for more papers by this authorAndrew R. Demko
Naval Air Warfare Center Weapons Division, China Lake, California, USA
Search for more papers by this authorCorresponding Author
Michelle L. Pantoya
Department of Mechanical Engineering, Texas Tech University, Lubbock, Texas, USA
Correspondence
Michelle L. Pantoya and Adelia J. A. Aquino, Department of Mechanical Engineering, Texas Tech University, Lubbock, TX 79409-1021, USA.
Email: [email protected]; [email protected]
Daniel Tunega, Department of Forest- and Soil Sciences, Institute for Soil Research, University of Natural Resources and Life Sciences, Peter-Jordan-Strasse 82, Wien A-1190, Austria.
Email: [email protected]
Search for more papers by this authorCorresponding Author
Daniel Tunega
Department of Forest- and Soil Sciences, Institute for Soil Research, University of Natural Resources and Life Sciences, Vienna, Austria
Correspondence
Michelle L. Pantoya and Adelia J. A. Aquino, Department of Mechanical Engineering, Texas Tech University, Lubbock, TX 79409-1021, USA.
Email: [email protected]; [email protected]
Daniel Tunega, Department of Forest- and Soil Sciences, Institute for Soil Research, University of Natural Resources and Life Sciences, Peter-Jordan-Strasse 82, Wien A-1190, Austria.
Email: [email protected]
Search for more papers by this authorCorresponding Author
Adelia J. A. Aquino
Department of Mechanical Engineering, Texas Tech University, Lubbock, Texas, USA
Correspondence
Michelle L. Pantoya and Adelia J. A. Aquino, Department of Mechanical Engineering, Texas Tech University, Lubbock, TX 79409-1021, USA.
Email: [email protected]; [email protected]
Daniel Tunega, Department of Forest- and Soil Sciences, Institute for Soil Research, University of Natural Resources and Life Sciences, Peter-Jordan-Strasse 82, Wien A-1190, Austria.
Email: [email protected]
Search for more papers by this authorJerimiah A. Zamora
Department of Mechanical Engineering, Texas Tech University, Lubbock, Texas, USA
Search for more papers by this authorArmando de Rezende
Department of Mechanical Engineering, Texas Tech University, Lubbock, Texas, USA
Search for more papers by this authorReed Nieman
Department of Chemistry and Biochemistry, Texas Tech University, Lubbock, Texas, USA
Search for more papers by this authorNeil Vaz
Department of Mechanical Engineering, Texas Tech University, Lubbock, Texas, USA
Search for more papers by this authorAndrew R. Demko
Naval Air Warfare Center Weapons Division, China Lake, California, USA
Search for more papers by this authorCorresponding Author
Michelle L. Pantoya
Department of Mechanical Engineering, Texas Tech University, Lubbock, Texas, USA
Correspondence
Michelle L. Pantoya and Adelia J. A. Aquino, Department of Mechanical Engineering, Texas Tech University, Lubbock, TX 79409-1021, USA.
Email: [email protected]; [email protected]
Daniel Tunega, Department of Forest- and Soil Sciences, Institute for Soil Research, University of Natural Resources and Life Sciences, Peter-Jordan-Strasse 82, Wien A-1190, Austria.
Email: [email protected]
Search for more papers by this authorCorresponding Author
Daniel Tunega
Department of Forest- and Soil Sciences, Institute for Soil Research, University of Natural Resources and Life Sciences, Vienna, Austria
Correspondence
Michelle L. Pantoya and Adelia J. A. Aquino, Department of Mechanical Engineering, Texas Tech University, Lubbock, TX 79409-1021, USA.
Email: [email protected]; [email protected]
Daniel Tunega, Department of Forest- and Soil Sciences, Institute for Soil Research, University of Natural Resources and Life Sciences, Peter-Jordan-Strasse 82, Wien A-1190, Austria.
Email: [email protected]
Search for more papers by this authorCorresponding Author
Adelia J. A. Aquino
Department of Mechanical Engineering, Texas Tech University, Lubbock, Texas, USA
Correspondence
Michelle L. Pantoya and Adelia J. A. Aquino, Department of Mechanical Engineering, Texas Tech University, Lubbock, TX 79409-1021, USA.
Email: [email protected]; [email protected]
Daniel Tunega, Department of Forest- and Soil Sciences, Institute for Soil Research, University of Natural Resources and Life Sciences, Peter-Jordan-Strasse 82, Wien A-1190, Austria.
Email: [email protected]
Search for more papers by this authorAbstract
In this work, the effects of two TiO2 polymorphs on the decomposition of ammonium perchlorate (NH4ClO4) were studied experimentally and theoretically. The interactions between AP and various surfaces of TiO2 were modeled using density functional theory (DFT) calculations. Specifically, the adsorption of AP on three rutile surfaces (1 1 0), (1 0 0), and (0 0 1), as well as two anatase surfaces (1 0 1), and (0 0 1) were modeled using cluster models, along with the decomposition of adsorbed AP into small molecules. The optimized complexes of the AP molecule on TiO2 surfaces were very stable, indicating strong covalent and hydrogen bonding interactions, leading to highly energetic adsorption reactions. The calculated energy of adsorption (ΔEads) ranged from −120.23 to −301.98 kJ/mol, with highly exergonic calculated Gibbs free energy (ΔGads) of reaction, and highly exothermic enthalpy of reaction (ΔHads). The decomposition of adsorbed AP was also found to have very negative ΔEdec values between −199.08 and −380.73 kJ/mol. The values of ΔGdec and ΔHdec reveal exergonic and exothermic reactions. The adsorption of AP on TiO2 surfaces anticipates the heat release of decomposition, in agreement with experimental results. The most common anatase surface, (1 0 1), was predicted to be more reactive for AP decomposition than the most stable rutile surface, (1 1 0), which was confirmed by experiments. DFT calculations show the mechanism for activation of the two TiO2 polymorphs is entropy driven.
Open Research
DATA AVAILABILITY STATEMENT
The data that support the findings of this study are available from the corresponding author upon reasonable request.
Supporting Information
| Filename | Description |
|---|---|
| jcc27476-sup-0001-Figures.docxWord 2007 document , 2.1 MB | Figure S1 PBE-D3/TZVP optimized cluster models of rutile surfaces: (a) (0 0 1), (b) (1 0 0), and (c) (1 1 0), and anatase surfaces: (d) (0 0 1), and (e) (1 0 1). Figure S2 XRD traces of pure AP, pure rutile TiO2, and pure anatase TiO2. Figure S3 PBE-D3/TZVP optimized cluster models for AP adsorbed at rutile surfaces: (a, b) (0 0 1), (c) (1 0 0), and (d) (1 1 0), and anatase surfaces (e) (0 0 1), and (f) (1 0 1). Figure S4 Differential thermogravimetry graphs derived from thermogravimetry data from Reid et al.1 |
Please note: The publisher is not responsible for the content or functionality of any supporting information supplied by the authors. Any queries (other than missing content) should be directed to the corresponding author for the article.
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December 15, 2024
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