Interstitial diffusion of a helium atom in bulk Li4SiO4 crystal from first-principles calculations

Zhang, Ruijie; Ma, Shenggui; Wang, Qingqing; Xiao, Chengjian; Zhang, Chuanyu; Gao, Tao

doi:10.1016/j.ceramint.2019.12.047

Cited by 11 publications

(3 citation statements)

References 29 publications

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“…The climbing image nudged elastic band (CI-NEB) method is a computational technique used to study chemical reactions in materials science, chemistry, and physics. , It adds the “climbing image” to the image sequence based on the NEB method. This image does not see the spring forces along the band.…”

Section: Methodsmentioning

confidence: 99%

Layered Li–Co–B as a Low-Potential Anode for Lithium-Ion Batteries

et al. 2023

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An anode material is one of the key factors affecting the capacity, cycle, and rate (fast charge) performance of lithium-ion batteries. Using the adaptive genetic algorithm, we found a new ground-state Li 2 CoB and two metastable states LiCoB and LiCo 2 B 2 in the Li−Co−B system. The Li 2 CoB phase is a lithium-rich layered structure, and it has an equivalent lithium-ion migration barrier (0.32 eV) in addition to the lower voltage platform (0.05 V) than graphite, which is the most important commercial anode material at present. Moreover, we analyzed the mechanism of delithiation for Li 2 CoB and found that it maintained metallicity in the process of delithiation, indicating its good conductivity as an electrode material. Therefore, it is an excellent potential anode material for lithium-ion batteries. Our work provides a promising theoretical basis for the experimental synthesis of Li−Co−B and similar new materials.

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Section: Methodsmentioning

confidence: 99%

Layered Li–Co–B as a Low-Potential Anode for Lithium-Ion Batteries

et al. 2023

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“…The spectrum of Ni 2p is composed of spin-orbit peaks at 853.2 eV and 870.8 eV of Ni 2p 3/2 and Ni 2p 1/2 , respectively. An oscillatory satellite peak occurs from the Ni element, displaying the presence of Ni 2+ (Figure 3b) [27]. The XPS spectrum related to Mo 3d region is displayed in Figure 3c.…”

Section: Exploration Of Various Characterization Resultsmentioning

confidence: 98%

Performance Exploration of Ni-Doped MoS2 in CO2 Hydrogenation to Methanol

Yuan,

Qi,

Gao

et al. 2023

Molecules

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The preparation of methanol chemicals through CO2 and H2 gas is a positive measure to achieve carbon neutrality. However, developing catalysts with high selectivity remains a challenge due to the irreversible side reaction of reverse water gas shift (RWGS), and the low-temperature characteristics of CO2 hydrogenation to methanol. In-plane sulfur vacancies of MoS2 can be the catalytic active sites for CH3OH formation, but the edge vacancies are more inclined to the occurrence of methane. Therefore, MoS2 and a series of MoS2/Nix and MoS2/Cox catalysts doped with different amounts are prepared by a hydrothermal method. A variety of microscopic characterizations indicate that Ni and Co doping can form NiS2 and CoS2, the existence of these substances can prevent CO2 and H2 from contacting the edge S vacancies of MoS2, and the selectivity of the main product is improved. DFT calculation illustrates that the larger range of orbital hybridization between Ni and MoS2 leads to CO2 activation and the active hydrogen is more prone to surface migration. Under optimized preparation conditions, MoS2/Ni0.2 exhibits relatively good methanol selectivity. Therefore, this strategy of improving methanol selectivity through metal doping has reference significance for the subsequent research and development of such catalysts.

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“…The bulk structure of Li 4 SiO 4 with the monoclinic phase, which space group is P21/m (no. 11), [33][34][35] was optimized. The unit cell of Li 4 SiO 4 contains 126 atoms, including 14 [SiO 4 ] 4À tetrahedra and 56 Li atoms, as shown in Fig.…”

Section: Structural and Electronic Properties Of Bulksmentioning

confidence: 99%

Revealing the different performance of Li₄SiO₄ and Ca₂SiO₄ for CO₂ adsorption by density functional theory

et al. 2022

RSC Adv.

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Interstitial diffusion of a helium atom in bulk Li4SiO4 crystal from first-principles calculations

Cited by 11 publications

References 29 publications

Layered Li–Co–B as a Low-Potential Anode for Lithium-Ion Batteries

Layered Li–Co–B as a Low-Potential Anode for Lithium-Ion Batteries

Performance Exploration of Ni-Doped MoS2 in CO2 Hydrogenation to Methanol

Revealing the different performance of Li₄SiO₄ and Ca₂SiO₄ for CO₂ adsorption by density functional theory

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Interstitial diffusion of a helium atom in bulk Li4SiO4 crystal from first-principles calculations

Cited by 11 publications

References 29 publications

Layered Li–Co–B as a Low-Potential Anode for Lithium-Ion Batteries

Layered Li–Co–B as a Low-Potential Anode for Lithium-Ion Batteries

Performance Exploration of Ni-Doped MoS2 in CO2 Hydrogenation to Methanol

Revealing the different performance of Li4SiO4 and Ca2SiO4 for CO2 adsorption by density functional theory

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Revealing the different performance of Li₄SiO₄ and Ca₂SiO₄ for CO₂ adsorption by density functional theory