CAJ | 학술논문

通过第一性原理计算发现这些传统的铁基超导层状材料（FeA s ）不仅十分适合作为锂离子电池负极，同时它们还具有1044 m A h／g 的高理论容量，几乎是传统石墨负极材料的三倍容量．计算证实，在第一次充电过程中，Li／FeAs将首先通过两步转换反应形成最终产物Li3 As和Fe ．在接下来的放‐充电过程中则主要通过As和锂离子之间的合金化反应来实现电池的可持续充放电，其电化学平台分别为0.77 V 和1.66 V ，这与硅负极材料的合金化反应机理十分类似．鉴于这类材料高的能量密度及好的动力学性能，我们有理由相信铁基超导层状材料可以作为一种复杂功能化的电极材料而应用于未来的电池储能系统．
통과제일성원리계산발현저사전통적철기초도층상재료（FeA s ）불부십분괄합작위리리자전지부겁，동시타문환구유1044 m A h／g 적고이론용량，궤호시전통석묵부겁재료적삼배용량．계산증실，재제일차충전과정중，Li／FeAs장수선통과량보전환반응형성최종산물Li3 As화Fe ．재접하래적방‐충전과정중칙주요통과As화리리자지간적합금화반응래실현전지적가지속충방전，기전화학평태분별위0.77 V 화1.66 V ，저여규부겁재료적합금화반응궤리십분유사．감우저류재료고적능량밀도급호적동역학성능，아문유이유상신철기초도층상재료가이작위일충복잡공능화적전겁재료이응용우미래적전지저능계통．
A potential application of Fe‐based layers (FeAs ,FeSe) as a new promising anode material was proposed in the fields of second batteries by systematic first‐principles calculations . The calculation results indicate that those conventional superconductor layers ,such as FeAs ,can deliver a theoretical capacity of 1 044 mAh/g ,three times higher than that of the graphite‐type anode .Further dynamic investigation suggests that Li/FeAs experiences a conversion reaction forming Li3 As and Fe through a two‐step reaction in the first cycle .In the following cycles ,Li‐ion reversibly intercalates into arsenic at 0.77 V or deintercalates from Li3 As at 1.16 V ,which is similar to the lithiation/de‐lithiation mechanism of silicon anode materials .Based on their high energy density and good dynamic mechanism ,these superconductor layers are thought to be a complex functional electrode candidates for future large‐energy batteries systems .