Characterization of Surface Electrostatic Potentials of some (5,5) and (<i>n</i>,1) Carbon and Boron/Nitrogen Model Nanotubes

Peralta-Inga, Zenaida; Lane, Pat; Murray, Jane S.; Boyd, Sylke; Grice, M. Edward; O’Connor, Charles J.; Politzer, Peter

doi:10.1021/nl020222q

Cited by 126 publications

(45 citation statements)

References 70 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…178,179 As compared to the electron-enriched outer surface of the CNTs, a more positive electric potential is obtained for the electron-insufficient surface of the CNTs inside. 180 Thus, when the electrode potential of the CNT inner surface is close to the value of the CNT's exterior upon charging, an additional amount of interfacial storage of Li is allowed for the former case after the conversion reaction. Namely, more Li can be accommodated in the boundary area of Fe and Li 2 O through the interfacial effect when the Fe 2 O 3 NPs are filled in the CNTs.…”

Section: Achievements Of the In Situ Tem Electrochemical Technique Inmentioning

confidence: 99%

Review—Promises and Challenges of In Situ Transmission Electron Microscopy Electrochemical Techniques in the Studies of Lithium Ion Batteries

Xie

Jiang

Zhang³

2017

J. Electrochem. Soc.

View full text Add to dashboard Cite

In situ transmission electron microscopy (TEM) electrochemistry with high-resolution characterization of morphology and microstructure is a powerful and practical technique to observe and analyze the lithiation and delithiation process of Li ions in the cathode and anode for comprehensively understanding the performance of Li-ion batteries (LIB), the formation of a solid electrolyte interphase (SEI), and the aging process during the investigation of LIBs. This review mainly focuses on the development and achievements of in situ TEM electrochemical techniques in investigating the mechanism of LIBs in recent years. Three types of in situ TEM electrochemical holders that are used commonly in the characterization of LIBs are presented. A calculation method for quantitative determination of the lithium diffusion coefficient (D Li ) in electrodes with in situ TEM electrochemical technique is also mentioned. Finally, the challenges, limitations, and future work for during application of the in situ TEM-electrochemistry technique are further discussed and reviewed from the perspective of morphology, influence of electron radiation on the decomposition of electrolyte, configuration of electrode, and determination of The heavy dependence on fossil fuels in modern society has brought serious environmental problems including air pollution, water pollution, CO 2 emissions, and global warming.1-3 These issues, as well as the foreseeable worldwide energy shortage, strongly demand renewable alternative sources and clean energy such as solar cells, hydroelectric power, and wind energy, which require advances in electrical energy conversion and storage technologies.4-6 Electrochemical devices such as batteries and electrochemical capacitors to store and restore electrical energy are possible solutions in the near-term because the conversion between electrical and chemical energy shares a common carrier (electrons).2,7-9 Moreover, compared to traditional batteries, lithium-ion batteries (LIBs) are more compact, portable, and have a high gravimetric capacity and power density, owing to the lighter molecular weight of lithium. 10,11 LIBs are widely used in present-day portable electronic gadgets such as mobile phones, laptops, tablet computers, and video camcorders, and the medical and aerospace industries for storing photovoltaic-generated dc electricity.12,13 Although possessing many advantages and in high demand, radical progress of such devices like LIBs has not been attained as yet because of their intrinsic complexity.14,15 There are many concurrent electrochemical, physical, and mechanical processes during their operation, 14,16 therefore, to enhance the overall properties of LIBs with high energy-density and long cycle-life, these aforementioned processes should operate in a predictable way across multiple environments.14 Until now, many basic principles regarding battery operation, including atomic conversion mechanism, electrode degradation, and evolution of electrolyte, are poorly understood.14 Recently, in situ electroch...

show abstract

Section: Achievements Of the In Situ Tem Electrochemical Technique Inmentioning

confidence: 99%

Review—Promises and Challenges of In Situ Transmission Electron Microscopy Electrochemical Techniques in the Studies of Lithium Ion Batteries

Xie

Jiang

Zhang³

2017

J. Electrochem. Soc.

View full text Add to dashboard Cite

show abstract

“…Model C3 also displays sp 2 binding at the N-N bonds with the boron appearing as an isolated atom; similar effects are seen in carbon and boron/nitrogen [40,41].…”

Section: Monovacancy Of N Stable (Initial and Final)mentioning

confidence: 73%

Influence of point defects on the electronic properties of boron nitride nanosheets

et al. 2011

View full text Add to dashboard Cite

Density functional theory was utilized to study the electronic properties of boron nitride (BN) sheets, taking into account the presence of defects. The structure considered consisted of a central hexagon surrounded by alternating pentagons (three) and heptagons (three). The isocoronene cluster model with an armchair edge was used with three different chemical compositions. In the first structure, three B-B bonds were formed where one B in the dimer was part of the central hexagon. In the second structure, three N-N-N bonds were formed at the periphery of the cluster, around the central hexagon. In the third structure, three N-N bonds were formed in a similar fashion to the first model. Our results indicated that the third structure was the most stable configuration; this exhibited planar geometry, semiconductor behavior, and ionic character. To explore the effects of doping, we replaced B and N atoms with C atoms, considering different atomic positions in the central hexagon. When an N atom was replaced with a C atom, the new structure was a semiconductor, but when a B atom was replaced with a C atom, the new structure was a semimetal. At the same time, the polarity increased, inducing covalent behavior. Replacing two N atoms with two C atoms also resulted in a semiconductor, while replacing two B atoms with two C atoms yielded a semimetal; in both cases the bonding was covalent. When three B (three N) atoms of the central hexagon were replaced with three C atoms, the new structure exhibited a transition to a conductor (remained a semiconductor) with low polarity. When monovacancies (N) and divacancies (B and N) were inserted into the lattice, the system was transformed into a covalent semiconductor. Finally, the electrostatic potential surface was calculated in order to explore intermolecular properties such as the charge distribution, which showed how the reactivity of the boron nitride sheets was affected by doping and orbital hybridization.

show abstract

“…The sign of V(r) depends on whether the effects of the nuclei or the electrons are dominant at any point (Beheshtian et al 2011b). So far, the MEP has frequently been used for the interpretation of the electrical properties of various materials (Peralta-Inga et al 2003;Ahmadi et al 2011;Politzer et al 2005Politzer et al , 2001. MEP plots in Fig.…”

Section: Molecular Electrostatic Potential Analysismentioning

confidence: 99%

Heterogeneous C16Zn8O8 nanocluster as a selective CO/NO nanosensor: computational investigation

Gorgani

Nouraliei

Gorgani

2016

Int. J. Environ. Sci. Technol.

View full text Add to dashboard Cite

Density functional theory (DFT) calculations were employed to investigate the effects of adsorption of toxic carbon monoxide (CO) and nitrogen monoxide (NO) molecules on heterogeneous C 16 Zn 8 O 8 nanocage. A detailed analysis of the energetic, geometry, and electronic structure of various CO and NO adsorptions on the cluster surface was performed. It has been shown that CO molecule was adsorbed on the surface of the cluster resulting in more stable complex system, while NO molecule adsorption led to less stable system. These processes also changed the electronic properties of the cluster by reducing the HOMO/LUMO energy gap after adsorption process. Since this phenomenon led to an increment in the electrical conductivity of the cluster at a definite temperature, the C 16 Zn 8 O 8 was transformed to a stronger semiconductor substance upon the CO and NO adsorption. We believe that this research may be helpful in the several fields study such as sensor and catalyst investigation.

show abstract

Characterization of Surface Electrostatic Potentials of some (5,5) and (n,1) Carbon and Boron/Nitrogen Model Nanotubes

Cited by 126 publications

References 70 publications

Review—Promises and Challenges of In Situ Transmission Electron Microscopy Electrochemical Techniques in the Studies of Lithium Ion Batteries

Review—Promises and Challenges of In Situ Transmission Electron Microscopy Electrochemical Techniques in the Studies of Lithium Ion Batteries

Influence of point defects on the electronic properties of boron nitride nanosheets

Heterogeneous C16Zn8O8 nanocluster as a selective CO/NO nanosensor: computational investigation

Contact Info

Product

Resources

About