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嵌入纳米Fe颗粒的Fe液凝固过程的分子动力学模拟(英文) 被引量:2
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作者 吴永全 沈通 +3 位作者 陆秀明 张宁 赖莉珊 高帅 《物理化学学报》 SCIE CAS CSCD 北大核心 2013年第2期245-249,共5页
采用Sutton—Chen势函数及分子动力学(MD)方法对嵌入了Fe纳米团簇(半径从0.4—1.8nm)的Fe液凝固过程进行了模拟.模拟结果表明只有当嵌入的纳米团簇半径超过0.82nm才能降低凝固时所需要的临界过冷度(△T’),起到诱导凝固的作... 采用Sutton—Chen势函数及分子动力学(MD)方法对嵌入了Fe纳米团簇(半径从0.4—1.8nm)的Fe液凝固过程进行了模拟.模拟结果表明只有当嵌入的纳米团簇半径超过0.82nm才能降低凝固时所需要的临界过冷度(△T’),起到诱导凝固的作用.同时采用原子键型指数法(CTIM-2)对样本在凝固过程中的原子结构进行了标定,通过观察微观结构演变发现当嵌入纳米团簇能够作为凝固核心时,体系按照hcp-fcc交叉形核的方式长大.同时还发现嵌入纳米团簇对体系凝固过程晶核的生长方向及凝固的最终构型存在“结构遗传效应”. 展开更多
关键词 fe纳米 过冷度 凝固过程 微观结构演化 分子动力学
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Amorphous Fe Nanoclusters Embedded inside Balloon-Like N-Doped Hollow Carbon for Efficient Electrocatalytic Oxygen Reduction
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作者 Ling-yun Liu Yue Li +5 位作者 Zhen-fa Zi Ren-wen Li Ying Meng Yao-dong Wu Xin Wei Yuan Ma 《Chinese Journal of Chemical Physics》 SCIE EI CAS CSCD 2022年第5期805-812,I0012,共9页
Rational designs of electrocatalytic active sites and architectures are of great importance to develop cost-efficient non-noble metal electrocatalysts towards efficient oxygen reduction reaction(ORR)for high-performan... Rational designs of electrocatalytic active sites and architectures are of great importance to develop cost-efficient non-noble metal electrocatalysts towards efficient oxygen reduction reaction(ORR)for high-performance energy conversion and storage devices.In this work,active amorphous Fe-based nanoclusters(Fe NC)are elaborately embedded at the inner surface of balloonlike N-doped hollow carbon(Fe NC/Csphere)as an efficient ORR electrocatalyst with an ultrathin wall of about 10 nm.When evaluated for electrochemical performance,Fe NC/Csphere exhibits decent ORR activity with a diffusionlimited current density of~5.0 mA/cm^(2)and a half-wave potential of~0.81 V in alkaline solution,which is comparable with commercial Pt/C and superior to Fe nanoparticles supported on carbon sheet(Fe NP/C sheet)counterpart.The electrochemical analyses combined with electronic structure characterizations reveal that robust Fe-N interactions in amorphous Fe nanoclusters are helpful for the adsorption of surface oxygen-relative species,and the strong support effect of N-doped hollow carbon is benefitial for accelerating the interfacial electron transfer,which jointly contributes to improve ORR kinetics for Fe NC/Csphere. 展开更多
关键词 fe nanocluster Oxygen reduction reaction Hollow carbon sphere Electrocatalyst
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