Unveiling structural, electronic properties and chemical bonding of (VH2)n (n=10–30) nanoclusters: DFT investigation

Lv, Na; Guo, Xiangyu; Zhang, Lihong; Soomro, Irfan Ali; Huang, Shiping

doi:10.1016/j.jmgm.2021.107907

Cited by 6 publications

(2 citation statements)

References 40 publications

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“…First, the structural stability of the predicted AlH 3 is estimated by the thermodynamically [52][53][54][55] and dynamically. [56][57][58] In this work, the formation enthalpy (ΔH) is used to estimate the thermodynamic stability of the AlH 3 .…”

Section: Resultsmentioning

confidence: 99%

New insight into the structural and physical properties of AlH ₃

Pan

2022

Intl J of Energy Research

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Summary AlH3 hydride is a typical hydrogen storage material due to the high storage, low density and low temperature decomposition temperature, but the structural feature of AlH3 remains controversial. In addition, the optical properties of AlH3 are unclear. In this work, the first‐principles method is used to study the structural, optical and electronic properties of AlH3 hydride. Two possible AlH3 hydrides, viz. rhombohedral and cubic structures are considered. The stability of the rhombohedral AlH3 is demonstrated based on the analysis of phonon dispersion. Moreover, the band gap of rhombohedral and cubic AlH3 is 2.170 and 0.656 eV, respectively. Naturally, the semiconductor feature of AlH3 is related to the band separation of H‐s state and Al‐3p state. The dielectric functional diagram demonstrates the semiconductor properties of AlH3 hydride. Furthermore, it is found that the AlH3 shows the ultraviolet response.

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Section: Resultsmentioning

confidence: 99%

New insight into the structural and physical properties of AlH ₃

Pan

2022

Intl J of Energy Research

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“…Density of states (DOS) is an essential quantity to predict a material's conductivity and chemical properties because it provides a simple way to understand complex electronic structures. 57,58 Since electrons with energy in the vicinity of the Fermi level (E F ) play an important role in forming chemical bonding between the atoms, here, we show the total DOS plots between the energy range À5.0 and +6.0 eV in Figure 2. The red-colored dotted vertical line at zero energy represents the location of E F .…”

Section: Electronics Propertiesmentioning

confidence: 99%

First‐principles calculations on LaX₃ (X: Sb, Sn) as electrode material for lithium‐ion batteries

Sharma,

Matth,

Pal

et al. 2024

Energy Storage

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Using first‐principle calculations, we investigate the rare‐earth intermetallic compound LaX3 (X = Sb and Sn) as a cathode material for rechargeable lithium‐ion batteries (LIBs). The calculations have been performed to look into the stability of the structure and the electronic properties of host LaX3 as well as its lithiated phases, LixLa1−xX3 (0 < x ≤ 1). In this study, we have observed a structural phase transformation of these intermetallic compounds from a cubic to a tetragonal structure upon lithiation to host structure. The ground state energy is calculated using the WIEN2k package to determine the structure stability and volume change due to lithium addition, which is further used to calculate the formation energy, open circuit voltage (OCV), and lithium‐ion storage capacity. The equilibrium structural parameters for all the phases are determined by achieving a total energy convergence of 10−4 Ry. The estimated band structure along high‐symmetry lines in the first Brillouin zone and the total as well as partial density of states demonstrate unequivocally that the addition of lithium does not change the metallic nature of these electrode materials. We have also calculated the theoretical lithium‐ion storage capacity and OCV for all the compounds. Despite a higher value for OCV larger than 5 V, many of the investigated materials could not be found suitable from a synthesis point of view due to positive formation energies. The formation energy calculation shows that LaSb3, with a 50% concentration of Li, is the most stable compound out of those investigated here. The calculated OCV for Li0.5La0.5Sb3 is 4.27 V. This is substantially higher than the value obtained up to this point for LIBs, which ranges from 3.20 to 3.65 V/cell. These improved results related to the most stable alloy (Li0.5La0.5Sb3) investigated in this work indicate that it is necessary to check the experimental feasibility of its synthesis and actual device performance.

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MOFs coupled transition metals, graphene, and MXenes: Emerging electrocatalysts for hydrogen evolution reaction

Hanan,

Lakhan,

Bibi

et al. 2024

Chemical Engineering Journal

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Unveiling structural, electronic properties and chemical bonding of (VH2)n (n=10–30) nanoclusters: DFT investigation

Cited by 6 publications

References 40 publications

New insight into the structural and physical properties of AlH ₃

New insight into the structural and physical properties of AlH ₃

First‐principles calculations on LaX₃ (X: Sb, Sn) as electrode material for lithium‐ion batteries

MOFs coupled transition metals, graphene, and MXenes: Emerging electrocatalysts for hydrogen evolution reaction

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Unveiling structural, electronic properties and chemical bonding of (VH2)n (n=10–30) nanoclusters: DFT investigation

Cited by 6 publications

References 40 publications

New insight into the structural and physical properties of AlH 3

New insight into the structural and physical properties of AlH 3

First‐principles calculations on LaX3 (X: Sb, Sn) as electrode material for lithium‐ion batteries

MOFs coupled transition metals, graphene, and MXenes: Emerging electrocatalysts for hydrogen evolution reaction

Contact Info

Product

Resources

About

New insight into the structural and physical properties of AlH ₃

New insight into the structural and physical properties of AlH ₃

First‐principles calculations on LaX₃ (X: Sb, Sn) as electrode material for lithium‐ion batteries