Review and analysis of molecular simulations of methane, hydrogen, and acetylene storage in metal-organic frameworks.

Review of hydrogen storage techniques for on board vehicle applications

Main-group analogues to fullerene-C60 have been predicted theoretically many times. Now, B40− has been observed using photoelectron spectroscopy and, with its neutral analogue, B40, confirmed computationally. In contrast to fullerene-C60, the all-boron fullerene (or borospherene) features triangles, hexagons and heptagons, bonded uniformly by delocalized σ and π bonds over the cage surface.

http://casey.brown.edu/chemistry/research/LSWang/publications/399.pdf

Observation of an all-boron fullerene.

Inspired by rich physics and functionalities of graphenes, scientists have taken an intensive interest in two-dimensional (2D) crystals of h-BN (analogue of graphite, so-called "white" graphite). Recent calculations have predicted the exciting potentials of BN nanoribbons in spintronics due to tunable magnetic and electrical properties; however no experimental evidence has been provided since fabrication of such ribbons remains a challenge. Here, we show that few- and single-layered BN nanoribbons, mostly terminated with zigzag edges, can be produced under unwrapping multiwalled BN nanotubes through plasma etching. The interesting stepwise unwrapping and intermediate states were observed and analyzed. Opposed to insulating primal tubes, the nanoribbons become semiconducting due to doping-like conducting edge states and vacancy defects, as revealed by structural analyses and ab initio simulations. This study paves the way for BN nanoribbon production and usage as functional semiconductors with a wide range of applications in optoelectronics and spintronics.

"White graphenes": boron nitride nanoribbons via boron nitride nanotube unwrapping

The catalytic oxidation of CO on Fe-embedded graphene was investigated by means of first-principles computations. Fe atom can be constrained at a vacancy site of graphene with a high diffusion barrier (6.78 eV), and effectively activate the adsorbed O2 molecule. The reactions between the adsorbed O2 with CO via both Langmuir−Hinshelwood (LH) and Eley−Rideal (ER) mechanisms were comparably studied. The Fe-embedded graphene shows good catalytic activity for the CO oxidation via the more favorable ER mechanism with a two-step route.

CO Catalytic Oxidation on Iron-Embedded Graphene: Computational Quest for Low-Cost Nanocatalysts

A comprehensive study was performed on hydrogen adsorption and storage in Ca-coated boron fullerenes and nanotubes by means of density functional computations. Ca strongly binds to boron fullerene and nanotube surfaces due to charge transfer between Ca and the B substrate. Accordingly, Ca atoms do not cluster on the surface of the boron substrate, while transition metals (such as Ti and Sc) persist in clustering on the B(80) surface. B(80) fullerene coated with 12 Ca atoms can store up to 60 H(2) molecules with a binding energy of 0.12-0.40 eV/H(2), corresponding to a gravimetric density of 8.2 wt %, while the hydrogen storage capacity in a (9,0) B nanotube is 7.6 wt % with a binding energy of 0.10-0.30 eV/H(2). The Ca-coated boron fullerenes and nanotubes proposed in this work are favorable for reversible adsorption and desorption of hydrogen at ambient conditions.

Ca-coated boron fullerenes and nanotubes as superior hydrogen storage materials.

Density functional theory computations were performed to investigate hydrogen adsorption in metaldecorated defective BN nanosheets. The binding energies of Ca and Sc on pristine BN nanosheets are much lower than the corresponding cohesive energies of the bulk metals; however, B vacancies in BN nanosheets enhance the binding of Ca and Sc atoms dramatically and avoid the clustering of the metal atoms on the surface of BN nanosheets. Ca and Sc strongly bind to defective BN nanosheets due to charge transfer between metal atoms and BN nanosheets. Sc-decorated BN nanosheets with B vacancies demonstrate promising hydrogen adsorption performances with a hydrogen adsorption energy of −0.19∼ −0.35 eV/H2.

Metal-decorated defective BN nanosheets as hydrogen storage materials

Recent Computational Explorations for Nanostructured Hydrogen Storage Materials

Handle everyday research tasks with reliable, citation-backed results

Your personal Research Agent to handle research tasks with citation-backed results

Popular Tasks used by Researchers

How can I help with your research?

Meet SciSpace

Get more enhanced response by uploading the PDFs you want me to reference.

No relevant PDFs in your library

SciSpace is the AI research assistant for academics. Run systematic literature reviews on 280M+ papers, and write papers with cited sources. Trusted by 1M+ students, PhDs & researchers.

SciSpace | AI for Research

Analyze PDFs

Code & Manuscripts

Funding & Grants

Literature & Patents

Medical & Clinical Data

Systematic Review

Visualize & Present

Web & Data

Build a Google Scholar-like website for your research.

Build a website

Create charts and images for your research

Create a Chart

Write a paper for submission to a journal

Draft a manuscript

Patent Search

Design eye-catching scientific posters in minutes.

Scientific Poster Generation

Systematic Literature Review

One task is running at the moment. Your messages will be shown right after.

Drag and drop or click here to browse

Loved by <highlight>1 million+</highlight> researchers

Extract a list of specific topics and their sources from unstructured text

Topics

Compare and analyze relevant papers that matches with your search

Papers

Get insights from PDFs and bookmarked papers from your library

My library

Recent searches

Try searching for:

Catch AI-generated content in scholarly and non-scholarly content

{ai} Detector

Ai Writer

Get PDF Summaries, highlighted text explanations 

Chat with PDF

Effortlessly create in-text citations and bibliographies in APA and 2,500 other formats

Citation generator

Get explanations, summaries, and answers on academic papers

Ease up your research workflow with {scispace}'s cohort of exciting AI tools

Elevate your academic writing skills and convey your ideas the way you want

Paraphraser

Explore our range of reading and writing tools

Your file is being prepared and should be ready in a few minutes. If it's a large file, it might take a bit longer. You can close this window, and we'll email you the file when it's done.

You have reached a maximum limit of <strong>{limit}</strong> columns in the table. Remove at least <strong>1</strong> column to add or create another one.

Ming Li

Author Tools

Chat about Author

Papers

Ca-coated boron fullerenes and nanotubes as superior hydrogen storage materials.

Metal-decorated defective BN nanosheets as hydrogen storage materials

Recent Computational Explorations for Nanostructured Hydrogen Storage Materials