Theoretical investigations of the interaction between transition-metal and benzoquinone: Metal dispersion and hydrogen storage

2016 ◽  
Vol 41 (26) ◽  
pp. 11275-11283 ◽  
Author(s):  
Xiang Huang ◽  
Yu-Jun Zhao ◽  
Ji-Hai Liao ◽  
Xiao-Bao Yang
Keyword(s):  
Transition Metal ◽  
Hydrogen Storage ◽  
Metal Dispersion ◽  
Theoretical Investigations

Construction of transition metal-decorated boron doped twin-graphene for hydrogen storage: A theoretical prediction

Fuel ◽  
2021 ◽  
Vol 304 ◽  
pp. 121351
Author(s):  
Shuai Dong ◽  
Erfei Lv ◽  
Jinhui Wang ◽  
Chaoqun Li ◽  
Kai Ma ◽  
...  
Keyword(s):  
Transition Metal ◽  
Theoretical Prediction ◽  
Hydrogen Storage ◽  
Boron Doped

scholarly journals Spin Polarization Properties of Pentagonal PdSe2 Induced by 3D Transition-Metal Doping: First-Principles Calculations

Materials ◽  
2018 ◽  
Vol 11 (11) ◽  
pp. 2339 ◽  
Author(s):  
Xiuwen Zhao ◽  
Bin Qiu ◽  
Guichao Hu ◽  
Weiwei Yue ◽  
Junfeng Ren ◽  
...  
Keyword(s):  
Transition Metal ◽  
Spin Polarization ◽  
First Principles ◽  
Magnetic Moments ◽  
First Principles Calculations ◽  
Density Distributions ◽  
Metal Atoms ◽  
Transition Metal Atoms ◽  
Theoretical Investigations ◽  
Densities Of States

The electronic structure and spin polarization properties of pentagonal structure PdSe2 doped with transition metal atoms are studied through first- principles calculations. The theoretical investigations show that the band gap of the PdSe2 monolayer decreases after introducing Cr, Mn, Fe and Co dopants. The projected densities of states show that p-d orbital couplings between the transition metal atoms and PdSe2 generate new spin nondegenerate states near the Fermi level which make the system spin polarized. The calculated magnetic moments, spin density distributions and charge transfer of the systems suggest that the spin polarization in Cr-doped PdSe2 will be the biggest. Our work shows that the properties of PdSe2 can be modified by doping transition metal atoms, which provides opportunity for the applications of PdSe2 in electronics and spintronics.

scholarly journals σ-Aromaticity in polyhydride complexes of Ru, Ir, Os, and Pt

2016 ◽  
Vol 18 (17) ◽  
pp. 11644-11652 ◽  
Author(s):  
Elisa Jimenez-Izal ◽  
Anastassia N. Alexandrova
Keyword(s):  
Transition Metal ◽  
Hydrogen Storage ◽  
Organic Synthesis ◽  
Metal Hydrides ◽  
Transition Metal Hydrides

Transition-metal hydrides are essential for catalysis, organic synthesis, and hydrogen storage. In this work we study IrH5(PPh3)2, (RuH5(PiPr3)2)−, (OsH5(PiPr3)2)−, and OsH4(PPhMe2)3 polyhydride complexes, where the metal is five-fold coordinated in-plane. The unusual coordination of these compounds can be explained by σ-aromaticity.

A DFT investigation on group 8B transition metal-doped silicon carbide nanotubes for hydrogen storage application

2018 ◽  
Vol 439 ◽  
pp. 494-505 ◽  
Author(s):  
Chanukorn Tabtimsai ◽  
Vithaya Ruangpornvisuti ◽  
Sarawut Tontapha ◽  
Banchob Wanno
Keyword(s):  
Silicon Carbide ◽  
Transition Metal ◽  
Hydrogen Storage ◽  
Silicon Carbide Nanotubes ◽  
Doped Silicon ◽  
Metal Doped
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