Altering the spin state of transition metal centers in metal–organic frameworks by molecular hydrogen adsorption: a first-principles study

2011 ◽  
Vol 13 (11) ◽  
pp. 5042 ◽  
Author(s):  
Y. Y. Sun ◽  
Yong-Hyun Kim ◽  
Kyuho Lee ◽  
D. West ◽  
S. B. Zhang
Keyword(s):  
Transition Metal ◽  
Spin State ◽  
First Principles ◽  
Molecular Hydrogen ◽  
Hydrogen Adsorption ◽  
Metal Organic Frameworks ◽  
Metal Centers ◽  
First Principles Study ◽  
Metal Organic

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).

Toward Efficient Drug Delivery through Suitably Prepared Metal–Organic Frameworks: A First-Principles Study

2014 ◽  
Vol 118 (17) ◽  
pp. 8885-8890 ◽  
Author(s):  
Emmanuel N. Koukaras ◽  
Tamsyn Montagnon ◽  
Pantelis Trikalitis ◽  
Dimitrios Bikiaris ◽  
Aristides D. Zdetsis ◽  
...  
Keyword(s):  
Drug Delivery ◽  
First Principles ◽  
Metal Organic Frameworks ◽  
First Principles Study ◽  
Metal Organic

Robust spin manipulation in 2D organometallic Kagome lattices: a first-principles study

2020 ◽  
Vol 22 (19) ◽  
pp. 11045-11052
Author(s):  
Peng Wang ◽  
Xue Jiang ◽  
Jun Hu ◽  
Biao Wang ◽  
Tingwei Zhou ◽  
...  
Keyword(s):  
First Principles ◽  
Room Temperature ◽  
Metal Organic Frameworks ◽  
Spin Manipulation ◽  
First Principles Study ◽  
Metal Organic

Room temperature ferromagnetic spintronic materials are screened out in 2D metal organic frameworks with Kagome lattices.

scholarly journals Hydrogen adsorption mechanism of MOF-74 metal–organic frameworks: an insight from first principles calculations

RSC Advances ◽  
2020 ◽  
Vol 10 (72) ◽  
pp. 43940-43949
Author(s):  
Trang Nguyen-Thuy ◽  
Phong Le-Hoang ◽  
Nam Hoang Vu ◽  
Thong Nguyen-Minh Le ◽  
Tan Le Hoang Doan ◽  
...  
Keyword(s):  
First Principles ◽  
Density Functional ◽  
Adsorption Mechanism ◽  
Hydrogen Adsorption ◽  
Metal Organic Frameworks ◽  
Dft Method ◽  
First Principles Calculations ◽  
Microscopic Mechanism ◽  
Functional Theory ◽  
Metal Organic

The microscopic mechanism of the H2 adsorption of two Mg-MOF-74 isoreticular frameworks, one with a benzenedicarboxylate linker and the other with a dihydroxyfumarate linker, were studied on the basis of density functional theory (DFT) method.

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