P and Si functionalized MXenes for metal-ion battery applications

Handle URI:
http://hdl.handle.net/10754/623886
Title:
P and Si functionalized MXenes for metal-ion battery applications
Authors:
Zhu, Jiajie ( 0000-0002-1930-7884 ) ; Schwingenschlögl, Udo ( 0000-0003-4179-7231 )
Abstract:
MXenes are a family of two-dimensional materials, composed of early transition metal carbides, nitrides, and carbonitrides, with great potential in energy storage systems, in particular in electrodes for Li, Na, K-ion batteries. However, so far the capacities are not competitive. In this context, we investigate P and Si functionalized MXenes for metal-ion battery applications, using first-principles calculations, since P and Si provide reaction products with high ion content. Replacement of the F and OH ligands of Ti2C and V2C with P and Si is demonstrated to be feasible (energy barriers of less than 0.128 eV) and the ion diffusion barriers turn out to be less than 0.32 eV. Importantly, the Li, Na, and K capacities are predicted to be 1767 mAh g−1, 711 mAh g−1, and 711 mAh g−1, respectively, thus being much higher than in the case of F and OH functionalization.
KAUST Department:
Physical Sciences and Engineering (PSE) Division
Citation:
Zhu J, Schwingenschlögl U (2017) P and Si functionalized MXenes for metal-ion battery applications. 2D Materials 4: 025073. Available: http://dx.doi.org/10.1088/2053-1583/aa69fe.
Publisher:
IOP Publishing
Journal:
2D Materials
Issue Date:
10-Apr-2017
DOI:
10.1088/2053-1583/aa69fe
Type:
Article
ISSN:
2053-1583
Sponsors:
The research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST).
Additional Links:
http://iopscience.iop.org/article/10.1088/2053-1583/aa69fe/meta;jsessionid=E5A3CDC112878DA1EAE9627E73708D9C.ip-10-40-1-105
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division

Full metadata record

DC FieldValue Language
dc.contributor.authorZhu, Jiajieen
dc.contributor.authorSchwingenschlögl, Udoen
dc.date.accessioned2017-05-31T11:23:11Z-
dc.date.available2017-05-31T11:23:11Z-
dc.date.issued2017-04-10en
dc.identifier.citationZhu J, Schwingenschlögl U (2017) P and Si functionalized MXenes for metal-ion battery applications. 2D Materials 4: 025073. Available: http://dx.doi.org/10.1088/2053-1583/aa69fe.en
dc.identifier.issn2053-1583en
dc.identifier.doi10.1088/2053-1583/aa69feen
dc.identifier.urihttp://hdl.handle.net/10754/623886-
dc.description.abstractMXenes are a family of two-dimensional materials, composed of early transition metal carbides, nitrides, and carbonitrides, with great potential in energy storage systems, in particular in electrodes for Li, Na, K-ion batteries. However, so far the capacities are not competitive. In this context, we investigate P and Si functionalized MXenes for metal-ion battery applications, using first-principles calculations, since P and Si provide reaction products with high ion content. Replacement of the F and OH ligands of Ti2C and V2C with P and Si is demonstrated to be feasible (energy barriers of less than 0.128 eV) and the ion diffusion barriers turn out to be less than 0.32 eV. Importantly, the Li, Na, and K capacities are predicted to be 1767 mAh g−1, 711 mAh g−1, and 711 mAh g−1, respectively, thus being much higher than in the case of F and OH functionalization.en
dc.description.sponsorshipThe research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST).en
dc.publisherIOP Publishingen
dc.relation.urlhttp://iopscience.iop.org/article/10.1088/2053-1583/aa69fe/meta;jsessionid=E5A3CDC112878DA1EAE9627E73708D9C.ip-10-40-1-105en
dc.titleP and Si functionalized MXenes for metal-ion battery applicationsen
dc.typeArticleen
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.identifier.journal2D Materialsen
dc.contributor.institutionCollege of Materials Science and Engineering, Shenzhen University, Nanhai Ave 3688, ShenZhen, Guangdong 518060, People's Republic of Chinaen
kaust.authorZhu, Jiajieen
kaust.authorSchwingenschlögl, Udoen
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