Polaron states and migration in F-doped Li2MnO3

Wang, Zhiqiang; Chen, Y.C.; Ouyang, Chuying

doi:10.1016/j.physleta.2014.06.025

Cited by 21 publications

(12 citation statements)

References 23 publications

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“…The effect of hydrogenation and phosphorus doping has also been studied on the supercapacitive behavior of borophene. [ 132 ] The hydrogenation of 2‐ Pmmn borophene has been reported to decrease its specific capacity to 504 mAh g –1 from 1860 mAh g –1 . This decrease in specific capacity is due to a decrease in interactions between Li and hydrogenated borophene.…”

Section: Environmental and Energy Applicationsmentioning

confidence: 99%

Borophene and Boron‐Based Nanosheets: Recent Advances in Synthesis Strategies and Applications in the Field of Environment and Energy

Chand

Kumar

Krishnan

2021

Adv Materials Inter

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Since the discovery of borophene in 2014, tremendous efforts have been invested in exploring its synthesis methods as well as in exploiting the potential applications. Borophene has been progressively used in the field of chemistry, material science, nanotechnology, and condensed matter physics. This review discusses the physical (thermal, electronic, superconductive, and mechanical) and chemical properties of borophene followed by the advances in the experimental synthesis strategies and finally its applications in the field of environment and energy. Initially, the potential of borophene as a heterogeneous catalyst is discussed in CO2 reduction, N2 fixation, hydrogen evolution and oxygen evolution reactions followed by its use as a potential material for hydrogen storage, supercapacitors as well as its use as an anode material in batteries. Finally, a detailed summary followed by an outlook on the future potential of borophene as a remarkable material for environment and energy applications is presented.

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Section: Environmental and Energy Applicationsmentioning

confidence: 99%

Borophene and Boron‐Based Nanosheets: Recent Advances in Synthesis Strategies and Applications in the Field of Environment and Energy

Chand

Kumar

Krishnan

2021

Adv Materials Inter

View full text Add to dashboard Cite

show abstract

“…The Li ion migration barrier of 2-Pmmn phase of borophene is much smaller than that of graphite (450-1200 meV) [107], silicene (230 mAh/g) [108], phosphorene (80 mAh/g) [109], and Li4Ti5O12 (300 mAh/g) [112]. Furthermore, doping is a common approach to tune the physical and chemical properties of functional materials [113,114]. The effects of P doping, hydrogenation and substrate have been studied.…”

Section: Alkali Metal Ion Batteriesmentioning

confidence: 99%

“…However, along the zigzag direction, the energy barrier of 2-Pmmn phase of borophene is about 325 meV. Furthermore, doping is a common approach to tune the physical and chemical properties of functional materials [113,114]. The effects of P doping, hydrogenation and substrate have been studied.…”

Section: Application Of Borophene As Energy Materials 41 Alkali Metal...mentioning

confidence: 99%

Review of borophene and its potential applications

et al. 2019

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Since two-dimensional boron sheet (borophene) synthesized on Ag substrates in 2015, research on borophene has grown fast in the fields of condensed matter physics, chemistry, material science, and nanotechnology. Due to the unique physical and chemical properties, borophene has various potential applications. In this review, we summarize the progress on borophene with a particular emphasis on the recent advances.First, we introduce the phases of borophene by experimental synthesis and theoretical predictions. Then, the physical and chemical properties, such as mechanical, thermal, electronic, optical and superconducting properties are summarized. We also discuss in detail the utilization of the borophene for wide ranges of potential application among the alkali metal ion batteries, Li-S batteries, hydrogen storage, supercapacitor, sensor and catalytic in hydrogen evolution, oxygen reduction, oxygen evolution, and CO2 electroreduction reaction. Finally, the challenges and outlooks in this promising field are featured on the basis of its current development.

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“…First-principles studies have shown the importance of small-polar hopping for electronic conductivity in battery materials including lithium iron phosphate 39 and the (manganese, cobalt) oxide family. 40 Tennakone and coworkers used small-polar hopping to interpret experimental data on the complicated relationship between crystalline water, temperature, and electronic conductivity in Prussian blue (NaFe[Fe(CN) 6 ]). 17 These theoretical results rationalize Tennakone and coworkers' application of the small-polaron-hopping mechanism to understand their data; these results also call for future work to model and understand polarons in PBAs in greater detail.…”

Section: Charge-carrier Effective Masses and Charge Distributionsmentioning

confidence: 99%

Electronic structure and electron-transport properties of three metal hexacyanoferrates

Hurlbutt

Giustino

Pasta

et al. 2021

Preprint

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Metal hexacyanometallates, or Prussian blue analogs (PBAs), are active materials in important electrochemical technologies, including next-generation sodium-and potassiumion batteries. They have tunable properties including reduction potential, ionic conductivity, and color. However, little is known about their electronic conductivities. In this work, we use density-functional theory to model electronic structure and to explore the likely electron-conduction mechanism in three promising cathodes (manganese, iron, and cobalt hexacyanoferrate) in each of three oxidation states. First, we demonstrate that hybrid functionals reliably reproduce experimentally observed spin configurations and geometric phase changes. We confirm these materials are semiconductors or insulators with band gaps ranging from 1.90 eV up to 4.94 eV. We further identify that for most of the compounds the electronic band edges originate from carbon-coordinatediron orbitals, suggesting that doping at the carbon-coordinated site may strongly affect carrier conductivity. Finally, we calculate charge-carrier effective masses, which we find are very heavy. This study is an important foundation for making electronic conductivity a tunable PBA material property.

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Polaron states and migration in F-doped Li2MnO3

Cited by 21 publications

References 23 publications

Borophene and Boron‐Based Nanosheets: Recent Advances in Synthesis Strategies and Applications in the Field of Environment and Energy

Borophene and Boron‐Based Nanosheets: Recent Advances in Synthesis Strategies and Applications in the Field of Environment and Energy

Review of borophene and its potential applications

Electronic structure and electron-transport properties of three metal hexacyanoferrates

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