scholarly journals Dissociative Adsorption of Water at (211) Stepped Metallic Surfaces by First-Principles Simulations

2017 ◽  
Vol 121 (31) ◽  
pp. 16783-16791 ◽  
Author(s):  
Rengin Peköz ◽  
Davide Donadio
Keyword(s):  
First Principles ◽  
Dissociative Adsorption ◽  
Metallic Surfaces ◽  
Adsorption Of Water

scholarly journals Dissociative adsorption of water on the Si(001) surface: A first-principles study

2000 ◽  
Vol 61 (7) ◽  
pp. 4503-4506 ◽  
Author(s):  
Jun-Hyung Cho ◽  
Kwang S. Kim ◽  
Sung-Hoon Lee ◽  
Myung-Ho Kang
Keyword(s):  
First Principles ◽  
Dissociative Adsorption ◽  
First Principles Study ◽  
Adsorption Of Water

Structure Characteristics of TiO2 Thin Films Prepared by DC Reactive Magnetron Sputtering at Low Pressure

2021 ◽  
Vol 19 (4) ◽  
pp. 77-86
Author(s):  
A.S. Ahmed ◽  
I.H. Kadim ◽  
A.A. Ramadhan
Keyword(s):  
Thin Films ◽  
Total Pressure ◽  
Great Influence ◽  
Dissociative Adsorption ◽  
Interplanar Distance ◽  
Main Role ◽  
Tio2 Thin Films ◽  
Two Phase ◽  
Adsorption Of Water ◽  
Standard Value

Structural properties of TiO2 thin films play a main role in determine the characteristic of the thin films especially their stability and activity, the total pressure has a great influence in determine the crystallinity of the films and the orientation of the facets of their structure, especially the two facet (101) and (001), the enhancing the structure properties will cause to enhance the application efficiency of TiO2 thin films such as the dissociative adsorption of water and the solar cell. Many researcher interest to prepare the TiO2 thin film under the low range of total pressure (less than to 10 Pa) to avoid the low degree of crystalline and the mixed of two phase anatas and rutile, so in our work tend to prepare TiO2 thin films under a high total pressure (more than 10 Pa) with values (10, 20, 50 and 100) Pa and with (1:1) mixed ratio of Argon and Oxygen gases, the pattern of X-Ray diffraction revealed that the structure was polycrystalline and the phase was anatas. The intensity at 2θ ≈ 25.00°, 37.00°, 53.00° and 55.00° correspond to the diffraction from (101), (004), (105) and (211) planes respectively. The intensity and number of peaks decreased with increased the total pressure, the plane (101) could be considered as a prefential growth plane which take a high texture factor and this would decreased with increased the total pressure, the ratio of texture factor between 001 and 101 will increase with decrease the total pressure, The lattice constant and the interplanar distance displayed a greater deviation compared with the standard value at the lowest total pressure than the decrease observed with increased total pressure.

scholarly journals Non-adiabatic effects during the dissociative adsorption of O2at Ag(111)? A first-principles divide and conquer study

2012 ◽  
Vol 14 (1) ◽  
pp. 013050 ◽  
Author(s):  
Itziar Goikoetxea ◽  
Juan Beltrán ◽  
Jörg Meyer ◽  
J Iñaki Juaristi ◽  
Maite Alducin ◽  
...  
Keyword(s):  
First Principles ◽  
Dissociative Adsorption ◽  
Divide And Conquer

Role of Steps in the Dissociative Adsorption of Water on RutileTiO2(110)

2013 ◽  
Vol 110 (14) ◽  
Author(s):  
H. H. Kristoffersen ◽  
J. Ø. Hansen ◽  
U. Martinez ◽  
Y. Y. Wei ◽  
J. Matthiesen ◽  
...  
Keyword(s):  
Dissociative Adsorption ◽  
Adsorption Of Water

scholarly journals Dissociative adsorption of O2 on negatively charged nitrogen-doped single-walled carbon nanotubes: first-principles calculations

RSC Advances ◽  
2016 ◽  
Vol 6 (87) ◽  
pp. 84155-84163 ◽  
Author(s):  
Divya Srivastava ◽  
Kari Laasonen
Keyword(s):  
Carbon Nanotubes ◽  
Dft Calculations ◽  
First Principles ◽  
Single Walled Carbon Nanotubes ◽  
Dissociative Adsorption ◽  
First Principles Calculations ◽  
Nitrogen Doped ◽  
Single Walled Carbon ◽  
Additional Charges ◽  
Walled Carbon Nanotubes

Spin unrestricted DFT calculations have been used to study the molecular and dissociative adsorption of O2 on achiral substitutional nitrogen-doped single-walled carbon nanotubes with and without additional charges.

Atomistic Simulation of the Dissociative Adsorption of Water on Calcite Surfaces

2003 ◽  
Vol 107 (31) ◽  
pp. 7676-7682 ◽  
Author(s):  
Sebastien Kerisit ◽  
Stephen C. Parker ◽  
John H. Harding
Keyword(s):  
Atomistic Simulation ◽  
Dissociative Adsorption ◽  
Adsorption Of Water
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