Lu-Kuo Wang, Fang-Li Duan. Self-repairing process of defect graphene under metal atom catalysis [J]. Acta Physica Sinica, 2019, 68(19): 193101-1
- Acta Physica Sinica
- Vol. 68, Issue 19, 193101-1 (2019)
Fig. 1. Schematic representation of catalytic repair of the multi-vacancy defective graphene.金属原子催化修复多空位缺陷石墨烯的示意图
Fig. 2. (a) Atomistic configuration of the addition of 8 C atoms to the defective graphene; (b) the formation energies during the addition of 8 C atoms calculated by ReaxFF and DFT.(a) 缺陷石墨烯添加8个C原子后的原子构型图; (b) ReaxFF和DFT计算添加C原子的形成能曲线
Fig. 3. Typical final configurations of defective graphene after catalytic repair by Ni and Pt at different temperatures of (a) 1000 K, (b) 1600 K, (c) 2000 K and (d) 2500 K.不同温度下Ni和Pt催化修复后的缺陷石墨烯典型最终结构 (a) 1000 K; (b) 1600 K; (c) 2000 K; (d) 2500 K
Fig. 4. Effect of temperature and catalyst types on the number of (a) 5-membered rings, (b) 6-membered rings and (c) 7-membered rings at the region of graphene hole.温度和催化剂类型对石墨烯空洞处5—7元环数量的影响 (a) 5元环; (b) 6元环; (c) 7元环
Fig. 5. Final repair structure of defective graphene without catalytic atoms at different temperatures of (a) 1600 K and (b) 2000 K.不同温度时无催化原子条件下缺陷石墨烯最终修复结构 (a) 1600 K; (b) 2000 K
Fig. 6. Evolution of carbon chains with catalytic atoms of (a) Ni atom and (b) Pt atom.碳链在催化原子作用下的演变 (a) Ni原子; (b) Pt原子
Fig. 7. (a) “Jump out from rings” behavior of Ni atom; (b) “break off rings”behavior of Pt atom.(a) Ni原子的“环内跳出”行为; (b) Pt原子的“断环”行为
Fig. 8. Typical migration patterns of catalytic atoms within the graphene plane: (a) Active migration of Ni atom; (b) passive migration of Pt atom.催化原子位于石墨烯面内时的典型迁移方式 (a) Ni原子主动迁移; (b) Pt原子被动迁移
Fig. 9. Typical migration patterns of (a) Ni atom and (b) Pt atom above the graphene surface.催化原子位于石墨烯面上时的典型迁移方式 (a) Ni原子; (b) Pt原子
Fig. 10. Typical migration patterns of (a) C-Ni-C and (b) C-Pt-C configurations above the graphene surface.C-Ni/Pt-C三元环位于石墨烯面上时的典型迁移方式 (a) C-Ni-C三元环; (b) C-Pt-C三元环
Fig. 11. The motion trajectories of (a) Ni atoms and (b) Pt atoms during the repair process.在修复过程中催化原子的运动轨迹 (a) Ni原子; (b) Pt原子
Fig. 12. (a) Effect of catalyst type and temperature on the probability distribution of single displacements; (b) effect of catalyst type and temperature on total displacement.(a) 催化剂种类和温度对单次位移量概率分布的影响; (b) 催化剂种类和温度对总位移量的影响
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Table 1.
The statistics of the typical structures appeared on the final configurationsunder different repair conditions.
不同修复条件下最终结构中典型缺陷结构的统计数据
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Table 2.
Number of occurrences of two local structural evolutions under different conditions.
不同条件下两种局部结构转变出现次数
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