First-principles studies of lithium storage in reduced graphite oxide

OXIDEC.B. ROBLEDO, M. OTERO, G. LUQUE, O. CÁMARAA, D. BARRACO, M.I. ROJAS, E.P.M. LEIVA

ELECTROCHIMICA ACTA

PERGAMON-ELSEVIER SCIENCE LTD

Lugar: Amsterdam; Año: 2014

0013-4686

The present work performs a first-principles study of the lithiation of graphite oxides with low oxygencontent, which resemble reduced graphite oxide materials. The chemical nature of the Li structure formedis analysed, leading to the conclusion that the nature of lithium binding in these materials is completelydifferent from that observed in pristine graphite. The stability of the lithium structures formed underdifferent loadings is studied, with the finding that the lithiation potentials predicted are within the rangesof the values observed experimentally.