Oxidation of NO on Pt/M (M = Pt, Co, Fe, Mn): a first-principles density functional theory study

2015 ◽  
Vol 5 (2) ◽  
pp. 882-886 ◽  
Author(s):  
Ryan Lacdao Arevalo ◽  
Kohei Oka ◽  
Hiroshi Nakanishi ◽  
Hideaki Kasai ◽  
Hiroyoshi Maekawa ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Transition Metals ◽  
First Principles ◽  
Density Functional ◽  
No Oxidation ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Oxidation Of No

Pt overlayer on 3d transition metals show promising properties for NO oxidation.

Cubic MgH2 stabilized by alloying with transition metals: A density functional theory study

2008 ◽  
Vol 56 (13) ◽  
pp. 2948-2954 ◽  
Author(s):  
B.R. Pauw ◽  
W.P. Kalisvaart ◽  
S.X. Tao ◽  
M.T.M. Koper ◽  
A.P.J. Jansen ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Transition Metals ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory

scholarly journals Screening for high-spin metal organic frameworks (MOFs): density functional theory study on DUT-8(M1,M2) (with Mi = V,…,Cu)

2016 ◽  
Vol 18 (11) ◽  
pp. 8075-8080 ◽  
Author(s):  
Sebastian Schwalbe ◽  
Kai Trepte ◽  
Gotthard Seifert ◽  
Jens Kortus
Keyword(s):  
Density Functional Theory ◽  
High Spin ◽  
First Principles ◽  
Density Functional ◽  
Metal Organic Framework ◽  
Metal Organic Frameworks ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Metal Centers ◽  
Metal Organic

We present a first principles study of low-spin (LS)/high-spin (HS) screening for 3d metal centers in the metal organic framework (MOF) DUT-8(Ni).

Fine tuning the band-gap of graphene by atomic and molecular doping: a density functional theory study

RSC Advances ◽  
2016 ◽  
Vol 6 (61) ◽  
pp. 55990-56003 ◽  
Author(s):  
Akhtar Hussain ◽  
Saif Ullah ◽  
M. Arshad Farhan
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
Fine Tuning ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Structural And Electronic Properties ◽  
Doped Graphene ◽  
Molecular Doping ◽  
Co Doped

First-principles density functional theory (DFT) based calculations were carried out to investigate the structural and electronic properties of beryllium and nitrogen co-doped and BeN/BeO molecules-doped graphene systems.

Electronic band structures of Ge1−xSnx semiconductors: A first-principles density functional theory study

2013 ◽  
Vol 113 (6) ◽  
pp. 063517 ◽  
Author(s):  
Ming-Hsien Lee ◽  
Po-Liang Liu ◽  
Yung-An Hong ◽  
Yen-Ting Chou ◽  
Jia-Yang Hong ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Band Structures ◽  
Electronic Band ◽  
Functional Theory ◽  
Electronic Band Structures
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