Density functional theory simulations of complex hydride and carbon-based hydrogen storage materials

2009 ◽  
Vol 38 (1) ◽  
pp. 211-225 ◽  
Author(s):  
S. A. Shevlin ◽  
Z. X. Guo
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Storage ◽  
Density Functional ◽  
Hydrogen Storage Materials ◽  
Functional Theory ◽  
Storage Materials ◽  
Complex Hydride ◽  
Carbon Based

First-principles study of Li decorated coronene graphene

2017 ◽  
Vol 31 (29) ◽  
pp. 1750216
Author(s):  
Yafei zhang ◽  
Xinlu Cheng
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Storage ◽  
Adsorption Energy ◽  
First Principles ◽  
Density Functional ◽  
Department Of Energy ◽  
First Principles Calculation ◽  
Hydrogen Storage Materials ◽  
Functional Theory ◽  
The Us

We use the first-principles calculation based on density functional theory (DFT) to investigate the hydrogen storage of Li decorated coronene graphene. Our result indicates that single Li atom can adsorb three H2 molecules and the adsorption energy per H2 is −0.224 eV. When four Li atoms doped, the largest hydrogen gravimetric density is 6.82 wt.% and this is higher than the 2017 target by the US department of energy (DOE). Meanwhile, the adsorption energy per H2 is −0.220 eV, which is suitable for H2 molecules to store. Therefore, Li decorated coronene graphene will be a candidate for hydrogen storage materials in the future.

A comparative theoretical study of metal functionalized carbon nanocones and carbon nanocone sheets as potential hydrogen storage materials

2014 ◽  
Vol 16 (36) ◽  
pp. 19333-19339 ◽  
Author(s):  
A. S. Shalabi ◽  
K. A. Soliman ◽  
H. O. Taha
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Storage ◽  
Density Functional ◽  
Theoretical Study ◽  
State Of The Art ◽  
Density Functional Theory Calculations ◽  
The State ◽  
Hydrogen Storage Materials ◽  
Functional Theory ◽  
Carbon Nanocones

The hydrogen storage of Ti functionalized carbon nanocones and carbon nanocone sheets is investigated by using the state-of-the-art density functional theory calculations.

Designing of Inorganic Al12N12 Nanocluster with Fe, Co, Ni, Cu and Zn Metals for Efficient Hydrogen Storage Materials

2021 ◽  
Vol 20 (04) ◽  
pp. 359-375
Author(s):  
Muhammad Yasir Mehboob ◽  
Fakhar Hussain ◽  
Riaz Hussain ◽  
Shaukat Ali ◽  
Zobia Irshad ◽  
...  
Keyword(s):  
Transition Metals ◽  
Hydrogen Storage ◽  
Density Functional ◽  
Hydrogen Adsorption ◽  
Chemical Hardness ◽  
Hydrogen Storage Materials ◽  
Late Transition Metals ◽  
Storage Materials ◽  
Late Transition ◽  
Cu And Zn

Hydrogen is considered as one of the attractive environmentally friendly materials with zero carbon emission. Hydrogen storage is still challenging for its use in various energy applications. That’s why hydrogen gained more and more attention to become a major fuel of today’s energy consumption. Therefore, nowadays, hydrogen storage materials are under extensive research. Herein, efforts are being devoted to design efficient systems which could be used for future hydrogen storage purposes. To this end, we have employed density functional theory (DFT) to optimize the geometries of the designed inorganic Al[Formula: see text]N[Formula: see text] nanoclusters with transition metals (Fe, Co, Ni, Cu and Zn). Various positions of metal encapsulated Al[Formula: see text]N[Formula: see text] are examined for efficient hydrogen adsorption. After adsorption of H2 on late transition metals encapsulated Al[Formula: see text]N[Formula: see text] nanocluster, different geometric parameters like frontier molecular orbitals, adsorption energies and nature bonding orbitals have been performed for exploring the potential of metal encapsulated for hydrogen adsorption. Moreover, molecular electrostatic potential (MEP) analysis was also performed in order to explore the different charge separation upon H2 adsorption on metals encapsulated Al[Formula: see text]N[Formula: see text] nanoclusters. Also, global indices of reactivity like ionization potential, electron affinity, electrophilic index, chemical softness and chemical hardness were also examined by using DFT. The adsorption energy results suggested encapsulation of late transition metals in Al[Formula: see text]N[Formula: see text] nanocage efficiently enhancing the adsorption capability of Al[Formula: see text]N[Formula: see text] for hydrogen adsorption. Results of all analysis suggested that our designed systems are efficient candidates for hydrogen adsorption. Thus, we recommended a novel kind of systems for hydrogen storage materials.

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