Ab initio study on hydrogen interaction with calcium decorated silicon carbide nanotube

Gueriba, Jessiel Siaron; Padama, Allan Abraham B.; Villagracia, Al Rey; David, Melanie; Arboleda, Nelson B.; Kasai, Hideaki

doi:10.1016/j.ijhydene.2017.03.057

Cited by 23 publications

(9 citation statements)

References 72 publications

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“…The HH distance (0.737 Å) is slightly superior to the bond length (0.732 Å) of free H 2 molecule. The increase of the bond length result from the partial charge transfer implied by the hybridization partially, which is confirmed by making use of quantum chemical topological approach [47].…”

Section: Resultsmentioning

confidence: 86%

Lithium decorated C₃N as high capacity reversible hydrogen storage material: Insights from density functional theory

Zhang

Hao

Gao

et al. 2022

Int J of Quantum Chemistry

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Lithium‐decorated (Li‐decorated) C3N has been investigated as a potential material for high capacity reversible hydrogen storage. The energetic stability, dynamical stability, and thermal stability were studied. The cohesive energy of C3N (7.03 eV/atom) denotes the energetic stability, imaginary frequencies are not found from the result of phonon spectrum calculation, and the free energy vibrates slightly around −64.63 eV during the 5000 fs period and no structure reconstruction. Electronic properties showed the band gaps are 0.39 and 1.12 eV, via PBE and HSE calculations, respectively. The four probable Li‐adsorbed sites were calculated, indicating that the hollow site above the center of a hexagon ring HC site is the most likely site to absorb Li atom. Hydrogen molecules were added one by one to research the maximum hydrogen gravimetric density. Each Li atom can attach 10 hydrogen molecules within the range of physical adsorption processes (−0.1 to −0.4 eV/H2) and the hydrogen storage capacity can reach as high as 8.81 wt%. Li‐decorated C3N has great potential for on‐board reversible solid‐state hydrogen molecule storage application.

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Section: Resultsmentioning

confidence: 86%

Lithium decorated C₃N as high capacity reversible hydrogen storage material: Insights from density functional theory

Zhang

Hao

Gao

et al. 2022

Int J of Quantum Chemistry

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“…By Bader charge analysis, we can see that when N doping at s1 site, Li ions located on the t1 sites of both sides transfer 0.823 e and 0.821 e to monolayer, when N doping at s2 site, Li ions located on the upside t1 site and the downside t5 site transfer 0.862 e and 0.807 e to the monolayer, and when N doping at s3 site, Li ions located on the t1 sites of both sides transfer 0.821 e and 0.825 e to the monolayer respectively (see Table S1 for specific charge transfer). The charge transferred from Li creates a residual charge on the Li ions themselves, which induces polarization of nearby hydrogen molecules 50 …”

Section: Resultsmentioning

confidence: 99%

“…The charge transferred from Li creates a residual charge on the Li ions themselves, which induces polarization of nearby hydrogen molecules. 50…”

Section: Adsorption Of LI On N-mgsmentioning

confidence: 99%

Potential hydrogen storage materials from Li decorated N‐doped Me‐graphene

Gao

Zhang

et al. 2022

Intl J of Energy Research

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In recent years, the use and storage of hydrogen has attracted more and more attention as environmental and energy issues become more prominent. In this paper, we propose a solution to store hydrogen using a recently discovered graphene allotrope called Me-graphene, which needs to be doped with nitrogen and decorated with lithium. First-principles were used to explore evaluation results. We assumed three models, each doped with an N atom at a different location, and then discussed their electronic structures. Because metal ions help to enhance the absorption of hydrogen, we tested the adsorption capacity of Li at different positions on the upper and lower surfaces of the three structures, and finally found the most stable adsorption sites of Li. On this basis, the adsorption capacity of hydrogen molecules was discussed. It was found that for N doping at three different points, the maximum adsorption number of hydrogen molecules was 8, 5, and 8, and their corresponding gravimetric density were 8.57, 5.54, and 8.57 wt% respectively. Therefore, our study contributes to the potential application of Li decorated N-doped Me-graphene in the field of reversible solid-state hydrogen molecule storage materials.

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“…He said that the practice of the impression management boosts contextual performance, which in turn motivates workers to go above and beyond in their regular duties (Kumari et al, 2021). Exemplification is when a person shows that they are morally worthy, displays sincerity, and argues that they are the "right" person for the job or task that is currently being done (Gueriba, Padama, David, Arboleda & Kasai, 2017). The leadership and supervision, interpersonal interactions and communication, and practical self-management as other factors.…”

Section: Introductionmentioning

confidence: 99%

Exploring Impact of Impression Management on Contextual Performance of Employees

Abbas

Akbar²,

Batool³

2023

JSSD

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Managers are trying to persuade their subordinates to fulfil the organizational duties without coercion or penalty. However, impression management has grown into current leadership influencing strategy managers use to persuade their subordinates to achieve organizational goals. This study uses positivism and social influence theory to examine how impression management affects contextual performance of employees in service organizations of Pakistan. Using cross-sectional research. Survey includes 40 Pakistani four-star hotels, quick food outlets, and travel agencies. A sample size of 315 was determined from a sample frame of 2400 employees from 40 selected businesses. Data was acquired via questionnaire. IBM SPSS was used to analyze hypotheses using linear regression. According to the findings of study, various aspects of impression management have a significant influence on measurements of employee contextual performance. Employees' ECP is enhanced in Pakistan service organizations when IM is practiced, as measured by self-promotion, ingratiation, and exemplification. This means that managers and other top leaders in organization show their impression by pushing themselves, being nice towards their subordinates, and setting the good example of how they treat them.

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Ab initio study on hydrogen interaction with calcium decorated silicon carbide nanotube

Cited by 23 publications

References 72 publications

Lithium decorated C₃N as high capacity reversible hydrogen storage material: Insights from density functional theory

Lithium decorated C₃N as high capacity reversible hydrogen storage material: Insights from density functional theory

Potential hydrogen storage materials from Li decorated N‐doped Me‐graphene

Exploring Impact of Impression Management on Contextual Performance of Employees

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Ab initio study on hydrogen interaction with calcium decorated silicon carbide nanotube

Cited by 23 publications

References 72 publications

Lithium decorated C3N as high capacity reversible hydrogen storage material: Insights from density functional theory

Lithium decorated C3N as high capacity reversible hydrogen storage material: Insights from density functional theory

Potential hydrogen storage materials from Li decorated N‐doped Me‐graphene

Exploring Impact of Impression Management on Contextual Performance of Employees

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Product

Resources

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Lithium decorated C₃N as high capacity reversible hydrogen storage material: Insights from density functional theory

Lithium decorated C₃N as high capacity reversible hydrogen storage material: Insights from density functional theory