Evolutionary prediction of novel biphenylene networks as an anode material for lithium and potassium-ion batteries  

作　　者：Adewale Hammed Pasanaje Nirpendra Singh 

机构地区：[1]Department of Physics,Khalifa University of Science and Technology,127788,Abu Dhabi,United Arab Emirates

出　　处：《Nano Materials Science》2025年第1期83-89,共7页纳米材料科学(英文版)

基　　金：the Khalifa University of Science and Technology through the internal grant RIG-2023-01.

摘　　要：The discovery of novel materials with compelling properties is more accessible with the help of advanced computational algorithms.Recent experimental synthesis of the biphenylene network(C_(6))motivated us to discover new BN-doped biphenylene networks(C_(4)BN,C_(2)B_(2)N_(2),and B_(4)N_(4))and their applications in Li(K)-ion batteries using an evolutionary algorithm and the first-principles calculations.The thermodynamic,thermal,and mechanical stability calculations and decomposition energy suggest the experimental synthesis of predicted biphenylene networks.Adding BN in the biphenylene networks shows a transition from metal to semimetal to semiconductor.The BN biphenylene network shows an HSE06 band gap of 3.06 eV,smaller than h-BN.The C_(4)BN and C_(2)B_(2)N_(2)biphenylene networks offer Li(K)adsorption energy of-0.56 eV(-0.81 eV)and-0.14 eV(-0.28 eV),respectively,with a low diffusion barrier of 178 meV(58 meV)and 251 meV(79 meV),and a large diffusion constant of 8.50×10^(-5)cm^(2)=s(8.78×10^(-3)cm^(2)=s)and 5.33×10^(-6)cm^(2)=s(4.12×10^(-3)cm^(2)=s),respectively.The calculated Li(K)theoretical capacity of C_(4)BN and C_(2)B_(2)N_(2)biphenylene networks is 940.21 mA h g^(-1)(899.01 mA h g^(-1))and 768.08 mA h g^(-1)(808.47 mA h g^(-1)),with a low open circuit voltage of 0.34 V(0.23 V),and 0.17 V(0.13 V),resulting in very high energy density of 2576.18 mW h g^(-1)(2445.31 mW h g^(-1))and 2181.35 mW h g^(-1)(2263.72 mW h g^(-1)),respectively.Only a slight volume change of 1.6%confirms the robustness of BN-doped carbon-based biphenylene networks.Our findings present novel 2D BN-doped biphenylene networks and a pathway toward their applications in metal-ion batteries.

关 键 词：Biphenylene networks Ions transport Carbon-based 2D materials Anode materials Metal-ion batteries 

分 类 号：TM912[电气工程—电力电子与电力传动]