Graphene‑BC₂N heterostructures could enable high‑capacity anodes for next‑generation lithium‑ion batteries

Researchers from China Jiliang University, Hangzhou Papermate Science &Technology Co., Xi’an International University, Fuzhou University and Zhejiang University of Science and Technology have designed a family of BC₂N/graphene heterostructures as promising anode materials for lithium‑ion batteries, addressing a key bottleneck in energy‑storage performance.

Top views of the (a) II-HN, (b) II-HB, (c) II-HH, (d) III-HB, (e) III-HN, and (f) III-HH heterostructures. Image from: RSC Advances

Conventional LIBs rely on graphite anodes, which offer a theoretical capacity of about 372 mAh g⁻¹ and are thermodynamically well matched to carbon‑based chemistries. However, graphite suffers from relatively low specific capacity and slow charging/discharging rates, making it increasingly inadequate for high‑power applications such as electric vehicles and grid‑scale storage. Graphene‑like 2D materials have emerged as alternatives, but single‑layer graphene is prone to Li‑adsorption loss due to weak interlayer π–π interactions and reduced intercalation capacity compared with few‑layer configurations. The team combined first‑principles calculations with structural design to create six heterostructures formed by integrating graphene with BC₂N‑II and BC₂N‑III monolayers, generating combinations labelled II‑HN, II‑HB, II‑HH, III‑HN, III‑HB, and III‑HH. Unlike the pristine BC₂N‑II and BC₂N‑III sheets – which are energetically unfavorable for Li adsorption – the BC₂N/graphene heterostructures show stable Li‑atom adsorption sites at the interface, enabling reversible Li intercalation.

Top views of the (a) II-HN, (b) II-HB, (c) II-HH, (d) III-HB, (e) III-HN, and (f) III-HH heterostructures. Image from: RSC AdvancesConventional LIBs rely on graphite anodes, which offer a theoretical capacity of about 372 mAh g⁻¹ and are thermodynamically well matched to carbon‑based chemistries. However, graphite suffers from relatively low specific capacity and slow charging/discharging rates, making it increasingly inadequate for high‑power applications such as electric vehicles and grid‑scale storage. Graphene‑like 2D materials have emerged as alternatives, but single‑layer graphene is prone to Li‑adsorption loss due to weak interlayer π–π interactions and reduced intercalation capacity compared with few‑layer configurations. The team combined first‑principles calculations with structural design to create six heterostructures formed by integrating graphene with BC₂N‑II and BC₂N‑III monolayers, generating combinations labelled II‑HN, II‑HB, II‑HH, III‑HN, III‑HB, and III‑HH. Unlike the pristine BC₂N‑II and BC₂N‑III sheets – which are energetically unfavorable for Li adsorption – the BC₂N/graphene heterostructures show stable Li‑atom adsorption sites at the interface, enabling reversible Li intercalation.

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