DFT Study of Oxygen Adsorption on Modified Nanostructured Gold Pyramids.

ChemInform ◽  
2005 ◽  
Vol 36 (27) ◽  
Author(s):  
F. Tielens ◽  
J. Andres ◽  
M. Van Brussel ◽  
C. Buess-Hermann ◽  
P. Geerlings
Keyword(s):  
Oxygen Adsorption ◽  
Dft Study ◽  
Nanostructured Gold

DFT Study of Oxygen Adsorption on Modified Nanostructured Gold Pyramids

2005 ◽  
Vol 109 (16) ◽  
pp. 7624-7630 ◽  
Author(s):  
F. Tielens ◽  
J. Andrés ◽  
M. Van Brussel ◽  
C. Buess-Hermann ◽  
P. Geerlings
Keyword(s):  
Oxygen Adsorption ◽  
Dft Study ◽  
Nanostructured Gold

DFT study of oxygen adsorption on W(112) surface

2005 ◽  
Vol 577 (2-3) ◽  
pp. 229-235 ◽  
Author(s):  
I.N. Yakovkin
Keyword(s):  
Oxygen Adsorption ◽  
Dft Study

Oxygen adsorption on single layer graphyne: a DFT study

2014 ◽  
Vol 16 (3) ◽  
pp. 974-980 ◽  
Author(s):  
Baotao Kang ◽  
Hongguang Liu ◽  
Jin Yong Lee
Keyword(s):  
Single Layer ◽  
Oxygen Adsorption ◽  
Dft Study

DFT STUDY OF OXYGEN ADSORPTION ON THE Be-COVERED Mo (112) SURFACE

2015 ◽  
Vol 22 (05) ◽  
pp. 1550059 ◽  
Author(s):  
TETYANA V. AFANASIEVA ◽  
N. V. PETROVA ◽  
I. N. YAKOVKIN
Keyword(s):  
Oxygen Adsorption ◽  
Dft Study ◽  
Adsorption Sites ◽  
Lower Oxygen ◽  
Precursor States

It has been shown that on both clean and (1 × 1) Be -covered Mo (112) surfaces, oxygen will readily dissociate without any noticeable barrier, and the presence of Be in the furrows facilitates rather than hinders the dissociation. The O 2 molecules can also be adsorbed on Be rows in several metastable configurations, which can be considered precursor states for the dissociation. The O atoms will occupy bridge-on-row sites, which remain available for oxygen in presence of the (1 × 1) Be monolayer, since Be atoms occupy adsorption sites in furrows. This structure of Be – O monolayer is metastable, such that the O atoms, being slightly shifted from symmetrical positions in bridge-on-row sites, tend to move towards Be atoms and spontaneously form Be 2 O or, at higher oxygen exposures, BeO , in agreement with recent AES studies of this system. The estimated gain in energy due to BeO formation on the Mo (112) surface is 1.17 eV. At lower oxygen coverages, the formation of Be 2 O is more favorable (by 0.35 eV) than the configuration of BeO with some nonoxidized Be adatoms on the surface.

scholarly journals Oxygen adsorption and CO desorption behavior of B- and N-doped vacancy defected nuclear graphite by DFT study

RSC Advances ◽  
2017 ◽  
Vol 7 (6) ◽  
pp. 3257-3264 ◽  
Author(s):  
Juan Liu ◽  
Tongxiang Liang ◽  
Chen Wang ◽  
Wenzheng Lai
Keyword(s):  
Oxidation Behavior ◽  
Oxygen Adsorption ◽  
Dft Study ◽  
Adsorption And Desorption ◽  
Graphite Oxidation ◽  
Nuclear Graphite ◽  
Two Factors ◽  
Gasification Products

Oxygen adsorption and desorption of gasification products are two factors that influence graphite oxidation behavior.

scholarly journals Understanding oxygen adsorption on 9.375 at. % Ga-stabilized δ-Pu (111) surface: A DFT study

2015 ◽  
Vol 653 ◽  
pp. 411-421 ◽  
Author(s):  
Sarah C. Hernandez ◽  
Marianne P. Wilkerson ◽  
Muhammad N. Huda
Keyword(s):  
Oxygen Adsorption ◽  
Dft Study

DFT study of oxygen adsorption on Mo 2 C(001) and (201) surfaces at different conditions

2017 ◽  
Vol 411 ◽  
pp. 394-399 ◽  
Author(s):  
Lihong Cheng ◽  
Wenkui Li ◽  
Zhiqin Chen ◽  
Jianping Ai ◽  
Zehua Zhou ◽  
...  
Keyword(s):  
Oxygen Adsorption ◽  
Dft Study

A DFT study of chemical ordering and oxygen adsorption in AuPtPd ternary nanoalloys

2020 ◽  
Vol 25 ◽  
pp. 101545
Author(s):  
Ali Kemal Garip ◽  
Haydar Arslan ◽  
Daniele Rapetti ◽  
Riccardo Ferrando
Keyword(s):  
Oxygen Adsorption ◽  
Dft Study ◽  
Chemical Ordering
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