Abstract
Abstract Metal Selenide (GMS) has been considered to be a promising anode material as sodium ion batteries (SIBs) due to its high capacity based on the conversion mechanism. However, the phase of metal selenide will converse to the Na2Se during the sodiation process. The incompletely reversible conversion reaction between the Na2Se and metal selenide is a major problem that causing the decreased capacity during cycling. In this work, a systematic investigation of Graphene/Na2Se (G/NSe) interface structure effect on promoting reversible conversion were explored. The computational results show that N–S co doping systems possess the good balance performance on the thermodynamic and kinetic factors and thus show the best potential on promoting effect on reversible conversion of Na2Se.
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