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

scholarly journals Single-layer ZnS supported on Au(111): A combined XPS, LEED, STM and DFT study

2017 ◽  
Vol 658 ◽  
pp. 9-14 ◽  
Author(s):  
Xingyi Deng ◽  
Dan C. Sorescu ◽  
Junseok Lee
Keyword(s):  
Single Layer ◽  
Dft Study

Adsorption of DNA/RNA nucleobases onto single-layer MoS2 and Li-Doped MoS2: A dispersion-corrected DFT study

2018 ◽  
Vol 434 ◽  
pp. 176-187 ◽  
Author(s):  
Meisam Sadeghi ◽  
Mohsen Jahanshahi ◽  
Morteza Ghorbanzadeh ◽  
Ghasem Najafpour
Keyword(s):  
Single Layer ◽  
Dft Study

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

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.

Possible doping of single-layer MoS2 with Pt: A DFT study

2018 ◽  
Vol 462 ◽  
pp. 409-416 ◽  
Author(s):  
Dominique Mombrú ◽  
Ricardo Faccio ◽  
Álvaro W. Mombrú
Keyword(s):  
Single Layer ◽  
Dft Study
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