Dissociative adsorption of water on Au/MgO/Ag(001) from first principles calculations

2015 ◽  
Vol 640 ◽  
pp. 10-17 ◽  
Author(s):  
J. Nevalaita ◽  
H. Häkkinen ◽  
K. Honkala
Keyword(s):  
First Principles ◽  
Dissociative Adsorption ◽  
First Principles Calculations ◽  
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.

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

Adsorption of water on NaNO3(001) surface from first-principles calculations

2013 ◽  
Vol 393 ◽  
pp. 340-346 ◽  
Author(s):  
Jin-Hua Luo ◽  
Ai-Min Hu ◽  
Xiao-Lin Wang ◽  
Yun-Hong Zhang ◽  
Ze-Sheng Li
Keyword(s):  
First Principles ◽  
First Principles Calculations ◽  
Adsorption Of Water

Molecular processes on oxide surfaces studied by first-principles calculations

1998 ◽  
Vol 62 (5) ◽  
pp. 669-685 ◽  
Author(s):  
M. J. Gillan ◽  
P. J. D. Lindan ◽  
L. N. Kantorovich ◽  
S. P. Bates
Keyword(s):  
First Principles ◽  
Density Functional ◽  
Organic Molecules ◽  
Dissociative Adsorption ◽  
Basis Sets ◽  
Oxide Surfaces ◽  
First Principles Calculations ◽  
Short Introduction ◽  
Functional Theory ◽  
Dynamical Simulation

AbstractFirst-principles quantum techniques based on density functional theory (DFT) have made important contributions to the understanding of oxide surfaces over the last four years. Important features of these calculations include: the use of periodic boundary conditions, which avoid the edge effects associated with the cluster approach; plane-wave basis sets, which make the calculation of ionic forces straightforward, so that both static relaxation and dynamical simulation can be done; and the approximate inclusion of electron correlation. A short introduction to DFT techniques is given, and recent work on the structure and energetics of a variety of oxide surfaces is presented. It is shown how the techniques can be used to study molecular and dissociative adsorption of molecules on oxide surfaces, with the emphasis on water and simple organic molecules. The growing importance of dynamical first-principles simulation in the study of surface chemical reactions is illustrated.

Electronic Structure and X-ray Absorption Spectra of Rutile TiO2 Using First-Principles Calculations

2014 ◽  
Vol 52 (12) ◽  
pp. 1025-1029
Author(s):  
Min-Wook Oh ◽  
Tae-Gu Kang ◽  
Byungki Ryu ◽  
Ji Eun Lee ◽  
Sung-Jae Joo ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Absorption Spectra ◽  
First Principles ◽  
First Principles Calculations ◽  
Rutile Tio2 ◽  
X Ray ◽  
X Ray Absorption
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