Adsorption and Migration of a Single Lithium on Tetra‐Penta‐Hepta‐Graphene Nanoribbon: a Density Functional Theory Approach.

Autor:	Palanivel, Umadevi, Kim, Hyun-Kyu, Kim, Yeong-Cheol
Předmět:	DENSITY functional theory ADSORPTION (Chemistry) ACTIVATION energy UNIT cell LITHIUM sulfur batteries
Zdroj:	Physica Status Solidi (B); Mar2022, Vol. 259 Issue 3, p1-6, 6p
Abstrakt:	Density functional theory calculations are performed to study the adsorption and migration behavior of a lithium (Li) atom on tetra‐penta‐hepta (TPH)‐graphene nanoribbon (GNR). The unit cell of the TPH‐GNR consists of three different polygons: tetragon, pentagon, and heptagon. The non‐hexagonal polygon sites strengthen the Li adsorption, and the tetragon site shows the strongest adsorption. The Li atom can migrate on the nanoribbon with a low energy barrier of 0.40 eV through pentagon and heptagon, but a high energy barrier of 0.89 eV through tetragon. [ABSTRACT FROM AUTHOR]
Databáze:	Complementary Index
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