Interaction of magnesium hydride clusters with Nb doped MgO additive studied by density functional calculations

RSC Advances ◽  
2016 ◽  
Vol 6 (66) ◽  
pp. 61200-61206 ◽  
Author(s):  
K. S. Sandhya ◽  
D. Pukazhselvan ◽  
Duncan Paul Fagg ◽  
Nobuaki Koga
Keyword(s):  
Hydrogen Storage ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Hydrogen Adsorption ◽  
Magnesium Hydride ◽  
Adsorption Behaviour

The hydrogen adsorption behaviour of MgO differs significantly to that of Nb doped MgO, draws new promising applications in hydrogen storage and catalysis.

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.

Design of Potential Hydrogen-Storage Materials Using First-Principle Density-Functional Calculations

2004 ◽  
Vol 4 (3) ◽  
pp. 471-477 ◽  
Author(s):  
P. Vajeeston ◽  
P. Ravindran ◽  
R. Vidya ◽  
H. Fjellvåg ◽  
A. Kjekshus
Keyword(s):  
Hydrogen Storage ◽  
Density Functional Calculations ◽  
Density Functional ◽  
First Principle ◽  
Hydrogen Storage Materials ◽  
Storage Materials

Structures and electronic properties of WmCunH2 (m+n ≤ 7) clusters

2018 ◽  
Vol 32 (20) ◽  
pp. 1850209
Author(s):  
Zhicheng Yu ◽  
Xiurong Zhang ◽  
Kun Gao ◽  
Peiying Huo
Keyword(s):  
Hydrogen Storage ◽  
Electronic Properties ◽  
Density Functional ◽  
Hydrogen Adsorption ◽  
Generalized Gradient ◽  
Functional Theory ◽  
High Thermodynamic Stability ◽  
Analysis Of Stability ◽  
Ground State Structures ◽  
Adsorption And Dissociation

Geometric and electronic structures of W[Formula: see text]Cu[Formula: see text]H2 (m + n [Formula: see text] 7) clusters have been systematically calculated by density functional theory (DFT) at the generalized gradient approximation (GGA) level for ground-state structures. For all W–Cu clusters, H atoms prefer to attach to W atoms in this system during adsorption. And more electrons transfer from H atom to W atom with the growth of the size of the cluster which benefits the hydrogen storage. Analysis of stability properties and electronic properties shows that hydrogen adsorption and dissociation process take place more efficiently at the W2Cu3H2 cluster than the others. Due to high thermodynamic stability and adsorption energy of W5CuH2 cluster among W[Formula: see text]Cu[Formula: see text]H2 (m + n [Formula: see text] 7) clusters, W5Cu is more suitable for hydrogen storage.

scholarly journals A First-Principles Study on Titanium-Decorated Adsorbent for Hydrogen Storage

Energies ◽  
2021 ◽  
Vol 14 (20) ◽  
pp. 6845
Author(s):  
Kai Ma ◽  
Erfei Lv ◽  
Di Zheng ◽  
Weichun Cui ◽  
Shuai Dong ◽  
...  
Keyword(s):  
Hydrogen Storage ◽  
Density Functional ◽  
Hydrogen Adsorption ◽  
Density Functional Theory Calculation ◽  
Partial Density ◽  
Ambient Conditions ◽  
Functional Theory ◽  
Hydrogen Molecules ◽  
Theory Calculation ◽  
Hydrogen Storage Medium

Based on density functional theory calculation, we screened suitable Ti-decorated carbon-based hydrogen adsorbent structures. The adsorption characteristics and adsorption mechanism of hydrogen molecules on the adsorbent were also discussed. The results indicated that Ti-decorated double vacancy (2 × 2) graphene cells seem to be an efficient material for hydrogen storage. Ti atoms are stably embedded on the double vacancy sites above and below the graphene plane, with binding energy higher than the cohesive energy of Ti. For both sides of Ti-decorated double vacancy graphene, up to six H2 molecules can be adsorbed around each Ti atom when the adsorption energy per molecule is −0.25 eV/H2, and the gravimetric hydrogen storage capacity is 6.67 wt.%. Partial density of states (PDOS) analysis showed that orbital hybridization occurs between the d orbital of the adsorbed Ti atom and p orbital of C atom in the graphene layer, while the bonding process is not obvious during hydrogen adsorption. We expect that Ti-decorated double vacancy graphene can be considered as a potential hydrogen storage medium under ambient conditions.

Designing and Encapsulation of Inorganic Al12N12 Nanoclusters with Be, Mg, and Ca Metals for Efficient Hydrogen Adsorption: A Step Forward Towards Hydrogen Storage Materials

2021 ◽  
pp. 1-19
Author(s):  
Muhammad Yasir Mehboob ◽  
Riaz Hussain ◽  
Zobia Irshad ◽  
Ume Farwa ◽  
Muhammad Adnan ◽  
...  
Keyword(s):  
Optical Properties ◽  
Hydrogen Storage ◽  
Adsorption Energy ◽  
Density Functional ◽  
Hydrogen Adsorption ◽  
Energy Gap ◽  
Earth Metal ◽  
Partial Density ◽  
Geometrical Parameters ◽  
Adsorption Parameters

Nanoclusters such as Al[Formula: see text]N[Formula: see text] have received increased attention due to their diverse applications in the fields of optoelectronics and energy storage. In this paper, we have investigated a series of alkaline earth metal (AEM)-encapsulated Al[Formula: see text]N[Formula: see text] nanoclusters for hydrogen adsorption. Thermodynamic adsorption parameters, optical and nonlinear optical properties were investigated using density functional theory (DFT) at the B3LYP/6-31G(d,p) level of theory. Encapsulation of AEMs (Be, Mg and Ca) is an effective strategy to improve the NLO reaction and thermodynamic and adsorption properties of Al[Formula: see text]N[Formula: see text] nanoclusters. The adsorption energies ranging from [Formula: see text]26.57[Formula: see text]kJ/mol to [Formula: see text]213.33[Formula: see text]kJ/mol for the three guests (Be, Mg and Ca) capsulated Al[Formula: see text]N[Formula: see text] nanoclusters are observed. The adsorption energy is affected by the size of the nanocage. Therefore, Ca- and Mg-encapsulated cages show higher values of adsorption energy. Overall, an increase in adsorption energy ([Formula: see text][Formula: see text]kJ/mol to [Formula: see text]91.06[Formula: see text]kJ/mol) is observed for (Be, Mg and Ca) encapsulated Al[Formula: see text]N[Formula: see text] nanoclusters compared to untreated Al[Formula: see text]N[Formula: see text] and H2-Al[Formula: see text]N[Formula: see text] cages. Moreover, adsorption of hydrogen on AEMs encapsulated in Al[Formula: see text]N[Formula: see text] leads to a decrease in the HOMO-LUMO energy gap with an enhancement of linear and nonlinear hyperpolarizability. All hydrogen-adsorbed AEMs Al[Formula: see text]N[Formula: see text] nanocages exhibit large [Formula: see text] and [Formula: see text] values, suggesting that these systems are potential candidates for optical materials. Various geometrical parameters such as frontier molecular orbitals (FMOs), partial density of states, global quantum descriptor of reactivity, natural bond orbital testing and molecular electrostatic strength analyses were performed to investigate the thermodynamic stability of all the studied systems. The results obtained confirmed that the designed systems are suitable for hydrogen storage. Therefore, we recommend that these systems be investigated for their hydrogen storage and optical properties.

Lithium Decorated Borane Clusters (BnHnLi6, n=5-7) as Promising Materials for Hydrogen Storage: A Computational Study

2021 ◽  
Author(s):  
Shakti S Ray ◽  
Sridhar Sahu
Keyword(s):  
Hydrogen Storage ◽  
Density Functional ◽  
Hydrogen Adsorption ◽  
Computational Study ◽  
Density Functional Theory Calculations ◽  
Md Simulations ◽  
Department Of Energy ◽  
Hydrogen Molecules ◽  
The Stability ◽  
Almost All

Abstract In this study, we have investigated the hydrogen adsorption potential of lithium decorated borane clusters (BnHnLi6, n = 5–7) using density functional theory calculations. The principle of maximum hardness and minimum electrophilicity confirmed the stability of the hydrogen adsorbed complexes. The outcomes of the study reveals that, the hydrogen molecules are adsorbed in a quasi-molecular fashion via Niu-Rao-Jena type of interaction with average adsorption energy falling in the range of 0.10-0.11eV/H2and average Li-H2 bond length is in the range of 2.436–2.550Å. It was found that the hydrogen molecules are physiosorbed at the host clusters at low temperature range 0K- 77K with gravimetric density up to 26.4 wt% which was well above target set by U.S. Department of Energy (US-DOE). ADMP-MD simulations showed that almost all the H2 molecules are desorbed at higher temperature form 373K-473K without distorting the host clusters which indicates the studied clusters can be promoted as promising reversible hydrogen storage

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