2019
DOI: 10.1021/acsaem.8b02238
|View full text |Cite
|
Sign up to set email alerts
|

Potassium Ordering and Structural Phase Stability in Layered KxCoO2

Abstract: The recent surge of interest in K-ion batteries necessitates a fundamental understanding of phase stability and K ordering tendencies in common electrode materials. We report on a first-principles study of phase stability in layered K x CoO2 (0 ≤ x ≤ 1) in the O1/P3/O3 family of host structures and identify K ordering preferences within each host. We find that the P3 host is stable at intermediate K concentrations and exhibits a multitude of hierarchical orderings characterized by well-ordered domains separate… Show more

Help me understand this report

Search citation statements

Order By: Relevance

Paper Sections

Select...
1
1
1
1

Citation Types

6
33
0

Year Published

2019
2019
2023
2023

Publication Types

Select...
8

Relationship

2
6

Authors

Journals

citations
Cited by 33 publications
(39 citation statements)
references
References 61 publications
6
33
0
Order By: Relevance
“…More details about the precise orderings are reported in [61]. The same intercalant ordering preferences have been predicted for K y CoO 2 in the P3 structure [69]. In both Na y TiS 2 and Na y CoO 2 , stable ordered superstructures are predicted at nearly arbitrary composition (within some range) and formed by incorporating a certain density of APBs.…”
Section: Intercalant Orderingssupporting
confidence: 60%
See 1 more Smart Citation
“…More details about the precise orderings are reported in [61]. The same intercalant ordering preferences have been predicted for K y CoO 2 in the P3 structure [69]. In both Na y TiS 2 and Na y CoO 2 , stable ordered superstructures are predicted at nearly arbitrary composition (within some range) and formed by incorporating a certain density of APBs.…”
Section: Intercalant Orderingssupporting
confidence: 60%
“…The ordering that produces this step will be discussed in the next section. A significant step near y = 1/2 has also been observed in some K intercalation compounds [67,68], which likely corresponds to a similar ordering [69]. P3 is stable up to y = 2/3 in Na y CoO 2 versus y ≈ 0.72 in Na y TiS 2 , indicating that the face-sharing penalty begins to destabilize P3 sooner in the more ionic Na y CoO 2 .…”
Section: Trends In Phase Stabilitysupporting
confidence: 55%
“…A typical example is K x CoO 2 with manifested three different K + /vacancy ordering patterns depending on x ranging from 1/2, 4/7 to 2/3. [ 95 ] Thus, the electrochemical procedure of K + insertion is accompanied by the first‐order transition at particular K contents, which is also observed in other layered oxides such as K x MnO 2 [ 39 ] and K x CrO 2 . [ 31 ] The presence of ordered intermediate phases caused by K + /vacancy ordering rearrangement naturally induces additional activation energy barrier for K + mobility and reduces the dimensionality of ionic transport as well as capacity stability during cycling.…”
Section: Challenges and Perspectivesmentioning
confidence: 79%
“…[ 21,22 ] Conversely, organic cathodes have relatively high capacities of approximately 200 mA h g −1 , but redox potentials are approximately 2.5 V. [ 23,24 ] The capacities and voltages of PB and PBAs, along with the layered metal oxides are between the values of polyanion and organic compounds. [ 25–28 ] Currently, energy density based on the potassium cathode part is still less than 500 Wh K g −1 . [ 5 ] For the K‐ion full cell, the energy densities of PIBs are less than 400 Wh kg −1 (based on the total weight of cathode and anode materials).…”
Section: Introductionmentioning
confidence: 99%