Hydrogen storage in small size MgnCo clusters: A density functional study

Trivedi, Ravi; Bandyopadhyay, Debashis

doi:10.1016/j.ijhydene.2015.07.122

Cited by 52 publications

(17 citation statements)

References 48 publications

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“…In another study, Srivastava et al showed that hydrogen adsorption capacity of planar (M gO) n clusters increases linearly with the cluster size [31]. Previous studies have shown that transition metal (TM) doping on Mg based materials can greatly influence their hydrogen adsorption behaviour [32,33,34,35,36,37,38,39]. Trivedi and Bandopadhyay in their two different DFT studies revealed M g 5 Co and M g 9 Rh clusters to be very effective for hydrogen storage purpose [34,36].…”

Section: Introductionmentioning

confidence: 99%

“…Previous studies have shown that transition metal (TM) doping on Mg based materials can greatly influence their hydrogen adsorption behaviour [32,33,34,35,36,37,38,39]. Trivedi and Bandopadhyay in their two different DFT studies revealed M g 5 Co and M g 9 Rh clusters to be very effective for hydrogen storage purpose [34,36]. Ma et al have reported that adding Ti and Nb into M g 55 cluster enhances the stability and also improve the hydrogenation kinetics [38].Very recently, Samantaray et al have been able to synthesize NiMg alloy nanocomposites with up to 5.4 wt% hydrogenation capacity [40].…”

Section: Introductionmentioning

confidence: 99%

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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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Section: Introductionmentioning

confidence: 99%

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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“…]. Effect of transition metal (TM) doping on hydrogen adsorption properties of different host materials is also an interesting area of research [12,14,27,28,29,30,31,32,33,34]. Kubas reported that interaction of H 2 with transition metals takes place via donation of electron from H 2 σ -orbital to TM vacant d-orbitals followed by back-donation from TM d-orbitals to H 2 σ*-orbital, which is famously known as Kubas interaction [35].…”

Section: Introductionmentioning

confidence: 99%

“…Kubas reported that interaction of H 2 with transition metals takes place via donation of electron from H 2 σ -orbital to TM vacant d-orbitals followed by back-donation from TM d-orbitals to H 2 σ*-orbital, which is famously known as Kubas interaction [35]. However, binding of H 2 varies with different dopant TM as well as with coordination number of the dopant TM in the cluster [12,14,27,28,29,30,31,32,33,34,35,36,37,38,39,40]. Jia et al highlighted the effect of size dependent Rh+ coordination number in Al n Rh + (n=1-12) clusters on hydrogen molecule adsorption.…”

Section: Introductionmentioning

confidence: 99%

“…They have reported that Ni shows the most favourable reaction kinetics in the formation of M g 17 M H 2 systems [45]. Trivedi and Bandopadhyay studied the hydrogen adsorption on Rh and Co doped Mg clusters in two different DFT studies and reported M g 5 Co and M g 9 Rh as the most effective hydrogen storage clusters [29,31]. Ma et al in another report mentioned that addition of Ti and Nb into M g 55 cluster enhances its stability and improve hydrogenation kinetics [33].…”

Section: Introductionmentioning

confidence: 99%

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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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Searching new structures of beryllium‐doped in small‐sized magnesium clusters: Be₂Mg_n^Q (Q = 0, −1; n = 1–11) clusters DFT study

Zeng

Deng

et al. 2020

J Comput Chem

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Using CALYPSO method to search new structures of neutral and anionic beryllium‐doped magnesium clusters followed by density functional theory (DFT) calculations, an extensive study of the structures, electronic and spectral properties of Be2MgnQ (Q = 0, −1; n = 2–11) clusters is performed. Based on the structural optimization, it is found that the Be2MgnQ (Q = 0, −1) clusters are shown by tetrahedral‐based geometries at n = 2–6 and tower‐like‐based geometries at n = 7–11. The calculations of stability indicate that Be2Mg5Q=0, Be2Mg5Q=−1, and Be2Mg8Q=−1 clusters are “magic” clusters with high stability. The NCP shows that the charges are transferred from Mg atoms to Be atoms. The s‐ and p‐orbitals interactions of Mg and Be atoms are main responsible for their NEC. In particular, chemical bond analysis including molecular orbitals (MOs) and chemical bonding composition for magic clusters to further study their stability. The results confirmed that the high stability of these clusters is due to the interactions between the Be atom and the Mg5 or Mg8 host. Finally, theoretical calculations of infrared and Raman spectra of the ground state of Be2MgnQ (Q = 0, −1; n = 1–11) clusters were performed, which will be absolutely useful for future experiments to identify these clusters.

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Hydrogen storage in small size MgnCo clusters: A density functional study

Cited by 52 publications

References 48 publications

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

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

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

Searching new structures of beryllium‐doped in small‐sized magnesium clusters: Be₂Mg_n^Q (Q = 0, −1; n = 1–11) clusters DFT study

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Hydrogen storage in small size MgnCo clusters: A density functional study

Cited by 52 publications

References 48 publications

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

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

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

Searching new structures of beryllium‐doped in small‐sized magnesium clusters: Be2MgnQ (Q = 0, −1; n = 1–11) clusters DFT study

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Searching new structures of beryllium‐doped in small‐sized magnesium clusters: Be₂Mg_n^Q (Q = 0, −1; n = 1–11) clusters DFT study