A first principles study of interactions of CO2 with surfaces of a Cu(benzene‐1,3,5‐tricarboxylate) metal organic framework

2016 ◽  
Vol 385 ◽  
pp. 578-586 ◽  
Author(s):  
Jie Li ◽  
Chenming Zhu ◽  
Zhen Qiao ◽  
Xinqing Chen ◽  
Wei Wei ◽  
...  
Keyword(s):  
First Principles ◽  
Metal Organic Framework ◽  
First Principles Study ◽  
Metal Organic ◽  
Organic Framework

Experimental and first-principles study of a metal–organic framework with sulfur embedding cathode for enhanced performance lithium–sulfur battery

2018 ◽  
Vol 2 (8) ◽  
pp. 1828-1836 ◽  
Author(s):  
Yan Feng ◽  
Yuliang Zhang ◽  
Guixiang Du ◽  
Jingbo Zhang ◽  
Xiaohui Qu
Keyword(s):  
Cathode Material ◽  
First Principles ◽  
Metal Organic Framework ◽  
Cobalt Metal ◽  
Lithium Sulfur Battery ◽  
First Principles Study ◽  
Metal Organic ◽  
Sulfur Battery ◽  
Lithium Sulfur ◽  
Organic Framework

A cobalt metal–organic framework, CoMOF–S, as host cathode material to immobilize sulfur for Li–S batteries was prepared in this study.

scholarly journals Investigation of structural, electronic and magnetic properties of breathing metal–organic framework MIL-47(Mn): a first principles approach

RSC Advances ◽  
2020 ◽  
Vol 10 (8) ◽  
pp. 4786-4794 ◽  
Author(s):  
Mohammadreza Hosseini ◽  
Danny E. P. Vanpoucke ◽  
Paolo Giannozzi ◽  
Masoud Berahman ◽  
Nasser Hadipour
Keyword(s):  
Magnetic Properties ◽  
First Principles ◽  
Metal Organic Framework ◽  
First Principles Calculations ◽  
Electronic And Magnetic Properties ◽  
Metal Organic ◽  
Organic Framework

The structural, electronic and magnetic properties of the MIL-47(Mn) metal–organic framework are investigated using first principles calculations.

First-principles investigation of hydrogen storage on lead(II)-based metal-organic framework

2016 ◽  
Vol 41 (4) ◽  
pp. 2711-2719 ◽  
Author(s):  
Seyfeddine Rahali ◽  
Mahamadou Seydou ◽  
Youghourta Belhocine ◽  
François Maurel ◽  
Bahoueddine Tangour
Keyword(s):  
Hydrogen Storage ◽  
First Principles ◽  
Metal Organic Framework ◽  
Metal Organic ◽  
Organic Framework

Structural, electronic and magnetic properties of metal–organic-framework perovskites [AmH][Mn(HCOO)3]: a first-principles study

RSC Advances ◽  
2016 ◽  
Vol 6 (54) ◽  
pp. 48779-48787 ◽  
Author(s):  
Xiangjian Wang ◽  
Gaoyang Gou ◽  
Dawei Wang ◽  
Haiyan Xiao ◽  
Yang Liu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
First Principles ◽  
Density Functional ◽  
Metal Organic Framework ◽  
Metal Organic Frameworks ◽  
Functional Theory ◽  
Electronic And Magnetic Properties ◽  
First Principles Study ◽  
Metal Organic

Novel multiferroic Metal–Organic-Frameworks (MOFs) [AmH][M(HCOO)3] are investigated in structural, electronic and magnetic properties using density functional theory.

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