Periodic Density Functional Theory Study of Methane Activation over La2O3:  Activity of O2-, O-, O22-, Oxygen Point Defect, and Sr2+-Doped Surface Sites

2002 ◽  
Vol 124 (28) ◽  
pp. 8452-8461 ◽  
Author(s):  
Michael S. Palmer ◽  
Matthew Neurock ◽  
Michael M. Olken
Keyword(s):  
Density Functional Theory ◽  
Point Defect ◽  
Density Functional ◽  
Methane Activation ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Surface Sites

scholarly journals Methane activation on Fe4 cluster: A density functional theory study

2012 ◽  
Vol 550 ◽  
pp. 41-46 ◽  
Author(s):  
Qiao Sun ◽  
Zhen Li ◽  
Meng Wang ◽  
Aijun Du ◽  
Sean C. Smith
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Methane Activation ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Cluster A

scholarly journals Density functional theory study of the point defect energetics in γ-LiAlO2, Li2ZrO3 and Li2TiO3 materials

2018 ◽  
Vol 511 ◽  
pp. 375-389 ◽  
Author(s):  
Yueh-Lin Lee ◽  
Jamie Holber ◽  
Hari P. Paudel ◽  
Dan C. Sorescu ◽  
David J. Senor ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Point Defect ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory

Charge inhomogeneity of graphene on SiO2: dispersion-corrected density functional theory study on the effect of reactive surface sites

RSC Advances ◽  
2014 ◽  
Vol 4 (70) ◽  
pp. 37236-37243 ◽  
Author(s):  
Jinhee Lee ◽  
Nodo Lee ◽  
Yves Lansac ◽  
Yun Hee Jang
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Surface Species ◽  
Functional Theory ◽  
Surface Sites ◽  
Reactive Surface

Reactive surface species present on SiO2 in a mixture with inert ones is one likely origin of charge puddles observed in supported graphenes.

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