Search: onr:"swepub:oai:DiVA.org:ltu-100745" >
Quasi Three-Dimensi...
-
Abbas, GhulamLuleå tekniska universitet,Materialvetenskap,Maskinelement
(author)
Quasi Three-Dimensional Tetragonal SiC Polymorphs as Efficient Anodes for Sodium-Ion Batteries
- Article/chapterEnglish2023
Publisher, publication year, extent ...
-
American Chemical Society (ACS),2023
-
electronicrdacarrier
Numbers
-
LIBRIS-ID:oai:DiVA.org:ltu-100745
-
https://urn.kb.se/resolve?urn=urn:nbn:se:ltu:diva-100745URI
-
https://doi.org/10.1021/acsaem.3c01703DOI
Supplementary language notes
-
Language:English
-
Summary in:English
Part of subdatabase
Classification
-
Subject category:ref swepub-contenttype
-
Subject category:art swepub-publicationtype
Notes
-
Validerad;2023;Nivå 2;2023-11-13 (hanlid);Full text license: CC BY
-
In the present work, we investigate, for the first time, quasi 3D porous tetragonal silicon–carbon polymorphs t(SiC)12 and t(SiC)20 on the basis of first-principles density functional theory calculations. The structural design of these q3-t(SiC)12 and q3-t(SiC)20 polymorphs follows an intuitive rational approach based on armchair nanotubes of a tetragonal SiC monolayer where C–C and Si–Si bonds are arranged in a paired configuration for retaining a 1:1 ratio of the two elements. Our calculations uncover that q3-t(SiC)12 and q3-t(SiC)20 polymorphs are thermally, dynamically, and mechanically stable with this lattice framework. The results demonstrate that the smaller polymorph q3-t(SiC)12 shows a small band gap (∼0.59 eV), while the larger polymorph of q3-t(SiC)20 displays a Dirac nodal line semimetal. Moreover, the 1D channels are favorable for accommodating Na ions with excellent (>300 mAh g–1) reversible theoretical capacities. Thus confirming potential suitability of the two porous polymorphs with an appropriate average voltage and vanishingly small volume change (<6%) as anodes for Na-ion batteries.
Subject headings and genre
Added entries (persons, corporate bodies, meetings, titles ...)
-
Johansson, GustavLuleå tekniska universitet,Materialvetenskap(Swepub:ltu)gusjoh
(author)
-
Alay-e-Abbas, Syed Muhammad,1983-Luleå tekniska universitet,Materialvetenskap,Computational Materials Modeling Laboratory, Department of Physics, Government College University, Faisalabad 38040, Pakistan(Swepub:ltu)syeala
(author)
-
Shi, YijunLuleå tekniska universitet,Maskinelement(Swepub:ltu)yijshi
(author)
-
Larsson, J. AndreasLuleå tekniska universitet,Materialvetenskap(Swepub:ltu)landar
(author)
-
Luleå tekniska universitetMaterialvetenskap
(creator_code:org_t)
Related titles
-
In:ACS Applied Energy Materials: American Chemical Society (ACS)6:17, s. 8976-89882574-0962
Internet link
Find in a library
To the university's database