Among the carbon allotropes, carbyne chains appear outstandingly accessible for sorption and very light. Hydrogen adsorption on calcium-decorated carbyne chain was studied using ab initio density functional calculations. The estimation of surface area of carbyne gives the value four times larger than that of graphene, which makes carbyne attractive as a storage scaffold medium. Furthermore, calculations show that a Ca-decorated carbyne can adsorb up to 6 H(2) molecules per Ca atom with a binding energy of ∼0.2 eV, desirable for reversible storage, and the hydrogen storage capacity can exceed ∼8 wt %. Unlike recently reported transition metal-decorated carbon nanostructures, which suffer from the metal clustering diminishing the storage capacity, the clustering of Ca atoms on carbyne is energetically unfavorable. Thermodynamics of adsorption of H(2) molecules on the Ca atom was also investigated using equilibrium grand partition function.
. (2016) Direct fabrication of functional ultrathin single-crystal nanowires from quasi-one-dimensional van der Waals crystals. Nano Letters. Permanent WRAP URL:http://wrap.warwick.ac.uk/81687 Copyright and reuse:The Warwick Research Archive Portal (WRAP) makes this work by researchers of the University of Warwick available open access under the following conditions. Copyright © and all moral rights to the version of the paper presented here belong to the individual author(s) and/or other copyright owners. To the extent reasonable and practicable the material made available in WRAP has been checked for eligibility before being made available.Copies of full items can be used for personal research or study, educational, or not-for profit purposes without prior permission or charge. Provided that the authors, title and full bibliographic details are credited, a hyperlink and/or URL is given for the original metadata page and the content is not changed in any way. Publisher's statement:"This document is the Accepted Manuscript version of a Published Work that appeared in final form in Nano Letters copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work http://pubs.acs.org/page/policy/articlesonrequest/index.html ." A note on versions:The version presented here may differ from the published version or, version of record, if you wish to cite this item you are advised to consult the publisher's version. Please see the 'permanent WRAP URL above for details on accessing the published version and note that access may require a subscription. A functional logic gate consisting of both n-type Ta2Pd3Se8 and p-type Ta2Pt3Se8 field-effect
Electrocatalytic hydrogen evolution reaction (HER) in alkaline solution is hindered by its sluggish kinetics toward water dissociation. Nickel-based catalysts, as low-cost and effective candidates, show great potentials to replace platinum (Pt)-based materials in the alkaline media. The main challenge regarding this type of catalysts is their relatively poor durability. In this work, we conceive and construct a charge-polarized carbon layer derived from carbon quantum dots (CQDs) on NiN nanostructure (NiN@CQDs) surfaces, which simultaneously exhibit durable and enhanced catalytic activity. The NiN@CQDs shows an overpotential of 69 mV at a current density of 10 mA cm in a 1 M KOH aqueous solution, lower than that of Pt electrode (116 mV) at the same conditions. Density functional theory (DFT) simulations reveal that NiN and interfacial oxygen polarize charge distributions between originally equal C-C bonds in CQDs. The partially negatively charged C sites become effective catalytic centers for the key water dissociation step via the formation of new C-H bond (Volmer step) and thus boost the HER activity. Furthermore, the coated carbon is also found to protect interior NiN from oxidization/hydroxylation and therefore guarantees its durability. This work provides a practical design of robust and durable HER electrocatalysts based on nonprecious metals.
We propose a new way to produce high-quality films of diamond from chemically functionalized few-layer graphene. Our ab initio calculations show that depending on functionalization few-layer graphene may convert spontaneously in a welldefined way to either cubic or hexagonal diamond films with a specific surface and welldefined properties. We provide specific results for the converting process using H, H 2 , F, F 2 , H 2 O, and NH 3 as adsorbates at different temperatures and pressures.
The extraordinary properties of two dimensional (2D) materials, such as the extremely high carrier mobility 1,2 in graphene and the large direct band gaps in transition metal dichalcogenides MX 2 (M = Mo or W, X = S, Se) monolayers 3 , highlight the crucial role quantum confinement can have in producing a wide spectrum of technologically important electronic properties. Currently one of the highest priorities in the field is to search for new 2D crystalline systems with structural and electronic properties that can be exploited for device development. In this letter, we report on the unusual quantum transport properties of the 2D ternary transition
This template is to be used for preparing manuscripts for submission to Nano Research. Use of this template will save time in the review and production processes and will expedite publication. However, use of the template is not a requirement of submission. Do not modify the template in any way (delete spaces, modify font size/line height, etc.). If you need more detailed information about the preparation and submission of a manuscript to Nano Research, please see the latest version of the Instructions for Authors at http://www.thenanoresearch.com/. TABLE OF CONTENTS (TOC)Authors are required to submit a graphic entry for the Table of Contents (TOC) in conjunction with the manuscript title. This graphic should capture the readers' attention and give readers a visual impression of the essence of the paper. Labels, formulae, or numbers within the graphic must be legible at publication size. Tables or spectra are not acceptable. Color graphics are highly encouraged. The resolution of the figure should be at least 600 dpi. The size should be at least 50 mm × 80 mm with a rectangular shape (ideally, the ratio of height to width should be less than 1 and larger than 5/8). One to two sentences should be written below the figure to summarize the paper. To create the TOC, please insert your image in the template box below. Fonts, size, and spaces should not be changed. In this work the novel hexagonal nanomeshes based on bilayered graphene were studied. Electronic and transport properties and the dependences of the band gap on two main parameters characterizing the geometry were studied in detail.Provide the authors' webside if possible. ABSTRACTWe present a theoretical study of new nanostructures based on the bilayered graphene with periodically arranged hexagonal holes (bilayered graphene antidots). Our ab initio calculations show that fabrication of hexagonal holes in bigraphene leads to connection of the neighboring edges of the two graphene layers with formation of a hollow carbon nanostructure sheet which displays wide range of electronic properties (from semiconductor to metallic), depending on the size of the holes and the distance between them. The results were additionally supported by wave packet dynamical transport calculations based on the numerical solution of the time-dependent Schrödinger equation.
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.
hi@scite.ai
10624 S. Eastern Ave., Ste. A-614
Henderson, NV 89052, USA
Copyright © 2024 scite LLC. All rights reserved.
Made with 💙 for researchers
Part of the Research Solutions Family.