化学
石墨烯
空位缺陷
密度泛函理论
Atom(片上系统)
兴奋剂
纳米技术
电子结构
碳原子
碳纤维
化学物理
计算化学
结晶学
复合数
凝聚态物理
戒指(化学)
有机化学
材料科学
物理
计算机科学
嵌入式系统
复合材料
作者
Zeliang Ju,X.Y. Zhang,Yong Wang,Yan Liang,Fuyao Yu,Yong Liu
标识
DOI:10.1016/j.comptc.2024.114506
摘要
The performance of single atom catalyst (SAC) is strongly affected by its carrier. Five configurations with single vacancy, double vacancy, and defect site were calculated using density functional theory (DFT), and it was found that the electronic structure and state density were effectively regulated after introducing the B atom. The ORR activity was studied by doping different coordination layers. The results show that when doped with the second coordination layer of Co-DVG-N4 configuration, B can improve the adsorption strength of the central Co atom to the oxygen intermediate and show excellent ORR activity. Co-DVG-N4-B4(12.9 %) and Co-DVG-N4-B5(16.1 %) have relatively low overpotentials of 0.49 V and 0.47 V, providing an effective theoretical basis for rationalizing efficient electrocatalysts based on Co carbon materials.
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