Molecular Water Adsorption and Reactions on α-Al2O3(0001) and α-Alumina Particles

2018 ◽  
Vol 122 (17) ◽  
pp. 9540-9551 ◽  
Author(s):  
Nikolay G. Petrik ◽  
Patricia L. Huestis ◽  
Jay A. LaVerne ◽  
Alexandr B. Aleksandrov ◽  
Thomas M. Orlando ◽  
...  
Keyword(s):  
Water Adsorption ◽  
Molecular Water ◽  
Alumina Particles ◽  
Α Al2o3

DFT characterization of coverage dependent molecular water adsorption modes on α-Al2O3(0001)

2008 ◽  
Vol 602 (1) ◽  
pp. 268-275 ◽  
Author(s):  
Víctor A. Ranea ◽  
William F. Schneider ◽  
Ian Carmichael
Keyword(s):  
Water Adsorption ◽  
Molecular Water ◽  
Α Al2o3

Structure, Stability and Water Adsorption on Ultra-Thin TiO2 Supported on TiN

2019 ◽  
Author(s):  
Jose Julio Gutierrez Moreno ◽  
Marco Fronzi ◽  
Pierre Lovera ◽  
alan O'Riordan ◽  
Mike J Ford ◽  
...  
Keyword(s):  
Density Functional ◽  
Water Adsorption ◽  
Chemical Potential ◽  
Energy Gap ◽  
Molecular Water ◽  
Structure Stability ◽  
Ambient Conditions ◽  
Rutile Structure ◽  
The Stability ◽  
The One

<p></p><p>Interfacial metal-oxide systems with ultrathin oxide layers are of high interest for their use in catalysis. In this study, we present a density functional theory (DFT) investigation of the structure of ultrathin rutile layers (one and two TiO<sub>2</sub> layers) supported on TiN and the stability of water on these interfacial structures. The rutile layers are stabilized on the TiN surface through the formation of interfacial Ti–O bonds. Charge transfer from the TiN substrate leads to the formation of reduced Ti<sup>3+</sup> cations in TiO<sub>2.</sub> The structure of the one-layer oxide slab is strongly distorted at the interface, while the thicker TiO<sub>2</sub> layer preserves the rutile structure. The energy cost for the formation of a single O vacancy in the one-layer oxide slab is only 0.5 eV with respect to the ideal interface. For the two-layer oxide slab, the introduction of several vacancies in an already non-stoichiometric system becomes progressively more favourable, which indicates the stability of the highly non-stoichiometric interfaces. Isolated water molecules dissociate when adsorbed at the TiO<sub>2</sub> layers. At higher coverages the preference is for molecular water adsorption. Our ab initio thermodynamics calculations show the fully water covered stoichiometric models as the most stable structure at typical ambient conditions. Interfacial models with multiple vacancies are most stable at low (reducing) oxygen chemical potential values. A water monolayer adsorbs dissociatively on the highly distorted 2-layer TiO<sub>1.75</sub>-TiN interface, where the Ti<sup>3+</sup> states lying above the top of the valence band contribute to a significant reduction of the energy gap compared to the stoichiometric TiO<sub>2</sub>-TiN model. Our results provide a guide for the design of novel interfacial systems containing ultrathin TiO<sub>2</sub> with potential application as photocatalytic water splitting devices.</p><p></p>

Structure, Stability and Water Adsorption on Ultra-Thin TiO2 Supported on TiN

2019 ◽  
Author(s):  
Jose Julio Gutierrez Moreno ◽  
Marco Fronzi ◽  
Pierre Lovera ◽  
alan O'Riordan ◽  
Mike J Ford ◽  
...  
Keyword(s):  
Density Functional ◽  
Water Adsorption ◽  
Chemical Potential ◽  
Energy Gap ◽  
Molecular Water ◽  
Structure Stability ◽  
Ambient Conditions ◽  
Rutile Structure ◽  
The Stability ◽  
The One

<p></p><p>Interfacial metal-oxide systems with ultrathin oxide layers are of high interest for their use in catalysis. In this study, we present a density functional theory (DFT) investigation of the structure of ultrathin rutile layers (one and two TiO<sub>2</sub> layers) supported on TiN and the stability of water on these interfacial structures. The rutile layers are stabilized on the TiN surface through the formation of interfacial Ti–O bonds. Charge transfer from the TiN substrate leads to the formation of reduced Ti<sup>3+</sup> cations in TiO<sub>2.</sub> The structure of the one-layer oxide slab is strongly distorted at the interface, while the thicker TiO<sub>2</sub> layer preserves the rutile structure. The energy cost for the formation of a single O vacancy in the one-layer oxide slab is only 0.5 eV with respect to the ideal interface. For the two-layer oxide slab, the introduction of several vacancies in an already non-stoichiometric system becomes progressively more favourable, which indicates the stability of the highly non-stoichiometric interfaces. Isolated water molecules dissociate when adsorbed at the TiO<sub>2</sub> layers. At higher coverages the preference is for molecular water adsorption. Our ab initio thermodynamics calculations show the fully water covered stoichiometric models as the most stable structure at typical ambient conditions. Interfacial models with multiple vacancies are most stable at low (reducing) oxygen chemical potential values. A water monolayer adsorbs dissociatively on the highly distorted 2-layer TiO<sub>1.75</sub>-TiN interface, where the Ti<sup>3+</sup> states lying above the top of the valence band contribute to a significant reduction of the energy gap compared to the stoichiometric TiO<sub>2</sub>-TiN model. Our results provide a guide for the design of novel interfacial systems containing ultrathin TiO<sub>2</sub> with potential application as photocatalytic water splitting devices.</p><p></p>

Fluorination of the Hydroxylated α-Al2O3 (0001) and Its Implications for Water Adsorption: A Theoretical Study

2016 ◽  
Vol 120 (18) ◽  
pp. 9713-9718 ◽  
Author(s):  
Jonas Wirth ◽  
Julia Schacht ◽  
Peter Saalfrank ◽  
Beate Paulus
Keyword(s):  
Water Adsorption ◽  
Theoretical Study ◽  
Α Al2o3

scholarly journals Structure, Stability and Water Adsorption on Ultra-Thin TiO2 Supported on TiN

2019 ◽  
Author(s):  
Jose Julio Gutierrez Moreno ◽  
Marco Fronzi ◽  
Pierre Lovera ◽  
alan O'Riordan ◽  
Mike J Ford ◽  
...  
Keyword(s):  
Density Functional ◽  
Water Adsorption ◽  
Chemical Potential ◽  
Energy Gap ◽  
Molecular Water ◽  
Structure Stability ◽  
Ambient Conditions ◽  
Rutile Structure ◽  
The Stability ◽  
The One

<p></p><p>Interfacial metal-oxide systems with ultrathin oxide layers are of high interest for their use in catalysis. In this study, we present a density functional theory (DFT) investigation of the structure of ultrathin rutile layers (one and two TiO<sub>2</sub> layers) supported on TiN and the stability of water on these interfacial structures. The rutile layers are stabilized on the TiN surface through the formation of interfacial Ti–O bonds. Charge transfer from the TiN substrate leads to the formation of reduced Ti<sup>3+</sup> cations in TiO<sub>2.</sub> The structure of the one-layer oxide slab is strongly distorted at the interface, while the thicker TiO<sub>2</sub> layer preserves the rutile structure. The energy cost for the formation of a single O vacancy in the one-layer oxide slab is only 0.5 eV with respect to the ideal interface. For the two-layer oxide slab, the introduction of several vacancies in an already non-stoichiometric system becomes progressively more favourable, which indicates the stability of the highly non-stoichiometric interfaces. Isolated water molecules dissociate when adsorbed at the TiO<sub>2</sub> layers. At higher coverages the preference is for molecular water adsorption. Our ab initio thermodynamics calculations show the fully water covered stoichiometric models as the most stable structure at typical ambient conditions. Interfacial models with multiple vacancies are most stable at low (reducing) oxygen chemical potential values. A water monolayer adsorbs dissociatively on the highly distorted 2-layer TiO<sub>1.75</sub>-TiN interface, where the Ti<sup>3+</sup> states lying above the top of the valence band contribute to a significant reduction of the energy gap compared to the stoichiometric TiO<sub>2</sub>-TiN model. Our results provide a guide for the design of novel interfacial systems containing ultrathin TiO<sub>2</sub> with potential application as photocatalytic water splitting devices.</p><p></p>

Mixed Dissociative and Molecular Water Adsorption on Anatase TiO2(101)

2011 ◽  
Vol 115 (19) ◽  
pp. 9545-9550 ◽  
Author(s):  
L. E. Walle ◽  
A. Borg ◽  
E. M. J. Johansson ◽  
S. Plogmaker ◽  
H. Rensmo ◽  
...  
Keyword(s):  
Water Adsorption ◽  
Anatase Tio2 ◽  
Molecular Water

scholarly journals Compressive Strength of EN AC-44200 Based Composite Materials Strengthened with α-Al2O3 Particles

2017 ◽  
Vol 17 (2) ◽  
pp. 43-48
Author(s):  
A. Kurzawa ◽  
J. W. Kaczmar
Keyword(s):  
Compressive Strength ◽  
Aluminum Alloy ◽  
Composite Materials ◽  
Squeeze Casting ◽  
Liquid Aluminum ◽  
Alloy Composite ◽  
Alumina Particles ◽  
Cracking Mechanisms ◽  
Oxide Particles ◽  
Α Al2o3

Abstract The paper presents results of compressive strength investigations of EN AC-44200 based aluminum alloy composite materials reinforced with aluminum oxide particles at ambient and at temperatures of 100, 200 and 250°C. They were manufactured by squeeze casting of the porous preforms made of α-Al2O3 particles with liquid aluminum alloy EN AC-44200. The composite materials were reinforced with preforms characterized by the porosities of 90, 80, 70 and 60 vol. %, thus the alumina content in the composite materials was 10, 20, 30 and 40 vol.%. The results of the compressive strength of manufactured materials were presented and basing on the microscopic observations the effect of the volume content of strengthening alumina particles on the cracking mechanisms during compression at indicated temperatures were shown and discussed. The highest compressive strength of 470 MPa at ambient temperature showed composite materials strengthened with 40 vol.% of α-Al2O3 particles.

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