Exploring adsorption and desorption characteristics of molecular hydrogen on neutral and charged Mg nanoclusters: A first principles study

Banerjee, Paramita; Chandrakumar, K. R. S.; Das, G. P.

doi:10.1016/j.chemphys.2016.02.004

Cited by 18 publications

(10 citation statements)

References 55 publications

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“…Mg clusters include features of van der Waals interactions and therefore it is important to include dispersion correction in the Mg cluster calculations in a proper way [47]. Moreover, similar treatment is also necessary for studying the physisorption of molecular H2 in these clusters due to the van der Waals interactions [25] In a recent article, we have established the reliability of dispersion corrected ωB97X-D functional for accurate determination of structure and energetics of gas phase small Mgn clusters [47]. ω97X-D is a hybrid rangeseparated functional and capable of capturing both short-range and long-range interactions [48].…”

Section: Methodsmentioning

confidence: 99%

See 1 more Smart Citation

Accentuating the Competency of $3d$ Transition Metal Doped $Mg_4$ Clusters towards Molecular Hydrogen Adsorption: A DFT Study

Boruah¹,

Kalita²

2021

Preprint

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Density functional theory (DF T ) studies show that doping of 3dT M atoms into M g 0,+ 4 (T M M g 0,+ 3 ) can alter the endothermic nature of molecular hydrogen adsorption on bare M g 0,+4 . H 2 adsorption on T M M g 0,+ 3 clusters depends on the T M (3d) orbital contribution to the frontier molecular orbitals of the clusters. In H 2 T M M g 0,+ 3 complexes, H 2 is adsorbed through donation and back donation of electronic charges with T M M g 0,+ 3 clusters. H 2 binding energy is the maximum for N iM g 3 (-0.76 eV) and F eM g + 3 (-0.48 eV) among the neutral and cationic T M M g 3 clusters, respectively. The geometry of H 2 adsorption complex entirely depends on the geometry of the host cluster. The lowest energy symmetrical structures of both N iM g 3 and F eM g + 3 clusters are less efficient than some slightly higher energy low symmetrical geometrical isomers for adsorption of multiple hydrogen molecules (13.28 H 2 wt% for N iM g 3 and 7.89 H 2 wt% for F eM g + 3 ). Greater exposer of T M 0,+ along with its lower Mg coordination number make host clusters more suitable for hydrogen storage.

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Section: Methodsmentioning

confidence: 99%

“…Jeon et al, in 2011 have been able to adsorb and release hydrogen on Mg nanoparticles below 200 ºC [23]. DFT calculations have shown that hydrogen adsorption properties of Mg clusters are tuneable via varying size, charge state, geometry, dopant element, alloying etc [24,25,26]. ].…”

Section: Introductionmentioning

confidence: 99%

Accentuating the Competency of $3d$ Transition Metal Doped $Mg_4$ Clusters towards Molecular Hydrogen Adsorption: A DFT Study

Boruah¹,

Kalita²

2021

Preprint

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“…0.10 eV) as discussed above for H 2 on single Li decorated phosphorene, we found that 12 H 2 molecules can be effectively adsorbed to the surface of bi-Li 4 bP 16 ( nanostructures, especially by using molecular dynamic (MD) simulation in combination with first-principle calculation. 21,[43][44][45][46][47] For example, Banerjee et al found H 2 bind to Mg nanoclusters with adsorption energies within 0.1-0.14 eV/H 2 by DFT calculation, while the dehydrogenation happens at temperature $100 C given by MD simulation. 46 Yildirim and Ciraci reported an average adsorption energy of 0.54 eV/H 2 for hydrogen on Ti-decorated single wall carbon nanotube (Ti-SWCNT), and found H 2 molecules desorbed at around 500 C, indicated by MD simulation.…”

Section: LI Coverage and Hydrogen Capacitymentioning

confidence: 99%

“…21,[43][44][45][46][47] For example, Banerjee et al found H 2 bind to Mg nanoclusters with adsorption energies within 0.1-0.14 eV/H 2 by DFT calculation, while the dehydrogenation happens at temperature $100 C given by MD simulation. 46 Yildirim and Ciraci reported an average adsorption energy of 0.54 eV/H 2 for hydrogen on Ti-decorated single wall carbon nanotube (Ti-SWCNT), and found H 2 molecules desorbed at around 500 C, indicated by MD simulation. 21 It is clear that the H 2 molecules desorption temperature increases with the adsorption energy.…”

Section: LI Coverage and Hydrogen Capacitymentioning

confidence: 99%

Enhanced hydrogen storage by using lithium decoration on phosphorene

Wan

Lei

et al. 2016

Journal of Applied Physics

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The hydrogen storage characteristics of Li decorated phosphorene were systematically investigated based on first-principle density functional theory. It is revealed that the adsorption of H 2 on pristine phosphorene is relatively weak with an adsorption energy of 0.06 eV. While this value can be dramatically enhanced to $0.2 eV after the phosphorene was decorated by Li, and each Li atom can adsorb up to three H 2 molecules. The detailed mechanism of the enhanced hydrogen storage was discussed based on our density functional theory calculations. Our studies give a conservative prediction of hydrogen storage capacity to be 4.4 wt. % through Li decoration on pristine phosphorene. By comparing our calculations to the present molecular dynamic simulation results, we expect our adsorption system is stable under room temperature and hydrogen can be released after moderate heating.

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“…Jeon et al reported that Mg nanoparticles can adsorb and release hydrogen below 200 ºC [28].DFT calculations have also shown that varying charge state, geometry, dopant element, alloying etc. one can tune the hydrogen adsorption properties of Mg clusters [29,30]. Shen et al have reported the saturated state for hydrogen chemisorption in Mg clusters to be M g n H 2n [29].…”

Section: Introductionmentioning

confidence: 99%

Alloying Ratio Versus Cluster Size for Reversible Hydrogen Storage in Ni Doped Small Mg Clusters: Dispersion Corrected DFT Study

Boruah¹,

Kalita²

2022

Preprint

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Dispersion corrected density functional theory (ωB97X-D DFT) method is used to study the molecular hydrogen adsorption in N i n M g m (1 ≥ n ≥ 3, 1 ≥ m ≥ 9) clusters. All these clusters can effectively adsorb multiple H 2 in the preferred binding energy (BE) range between physisorption and chemisorption, i.e., 0.1eV ≥ BE ≥ 0.8eV. H 2 adsorption on N i k M g k (Ni:Mg=1:1), N i k M g 2k (Ni:Mg=1:2) and N i k M g 3k (Ni:Mg=1:3) (k=1-3) clusters shows fascinating behaviours in terms of Ni:Mg alloying ratio and cluster size. In each Ni:Mg ratio, the number of adsorbed H 2 in the heavier clusters (k=2, 3) becomes integral multiples of that in the lightest configuration (k=1). As a consequence, the gravimetric density of molecular hydrogen remains fixed at each Ni:Mg ratio irrespective of the cluster size. The corresponding values are 17.94 wt% (1:1), 14.46 wt% (1:2) and 13.28 wt% (1:3), which are significantly higher than the ultimate target of 6.5 wt% set by DOE, US. Molecular dynamics simulations further reveal that room temperature desorption of almost all H 2 molecules are possible for all the clusters.

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Exploring adsorption and desorption characteristics of molecular hydrogen on neutral and charged Mg nanoclusters: A first principles study

Cited by 18 publications

References 55 publications

Accentuating the Competency of $3d$ Transition Metal Doped $Mg_4$ Clusters towards Molecular Hydrogen Adsorption: A DFT Study

Accentuating the Competency of $3d$ Transition Metal Doped $Mg_4$ Clusters towards Molecular Hydrogen Adsorption: A DFT Study

Enhanced hydrogen storage by using lithium decoration on phosphorene

Alloying Ratio Versus Cluster Size for Reversible Hydrogen Storage in Ni Doped Small Mg Clusters: Dispersion Corrected DFT Study

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