Inside Cover, Volume 114, Issue 16 | Zendy

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Inside Cover, Volume 114, Issue 16

Publication year - 2014

Publication title -

international journal of quantum chemistry

Language(s) - English

Resource type - Reports

SCImago Journal Rank - 0.484

H-Index - 105

eISSN - 1097-461X

pISSN - 0020-7608

DOI - 10.1002/qua.24729

Subject(s) - cover (algebra) , battery (electricity) , chemistry , theoretical physics , density functional theory , physics , computer science , computational chemistry , nanotechnology , materials science , quantum mechanics , engineering , mechanical engineering , power (physics)

The cover shows the layered structure of the α‐Li 3 BN 2 in a 3 × 3 × 3 supercell. Li is shown in violet; B is shown in magenta; and N is shown in blue. When applied as an intercalation‐based Li‐ion battery cathode material with the cell reaction of 2 Li + LiBN 2 → Li 3 BN 2 , this allows for an unprecedentedly high theoretical energy density of 3247 Wh/kg (5919 Wh/L) at a cell voltage of 3.6 V (vs. Li/Li+), as predicted by density functional theory calculations. This and several other illustrative examples of rational materials design using quantum chemical and other theoretical/computational means are discussed in the perspective by Károly Németh on page 1031 (DOI: 10.1002/qua.24616 ).

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