Characterization of methoxy adsorption on some transition metals: A first principles density functional theory study

2005 ◽  
Vol 122 (4) ◽  
pp. 044707 ◽  
Author(s):  
Gui-Chang Wang ◽  
Yu-Hua Zhou ◽  
Junji Nakamura
Keyword(s):  
Density Functional Theory ◽  
Transition Metals ◽  
First Principles ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory

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).

Sign in / Sign up

Export Citation Format

Share Document