Alkali Ion Storage and Migration in Carbonaceous Anode Materials - an Atomic Scale Study

摘要

Lithium-ion and post-lithium ion battery technologies are receiving increasing attention due to the need for a transition to a more sustainable energy economy. Apart from lithium ion batteries (LIBs), sodium ion batteries (NIBs) and potassium ion batteries (KIBs) are currently being investigated. Due to their low cost, natural abundance, and suitability for LIBs, NIBs, and KIBs, carbon-based anode materials, especially hard carbons, have gained scientific interest. The molecular structure of hard carbons is complex, and the atomistic understanding of metal ion storage and intercalation/de-intercalation during charge and discharge is limited. In this work we aim to shed light on these mechanisms through systematic computational modelling of LIB, NIB, and KIB carbon-based anode materials. Experimental studies have postulated that surface defects, planar, and curved pores can have a marked effect on metal storage in hard carbon.