<trans-title xml:lang="en">First-principles study on structural stability of graphene oxide and catalytic activity of nitric acid</trans-title>

Qi-Min Lin; Xia Zhang; Qi-Chao Lu; Yan-Bin Luo; Jian-Gong Cui; Xin Yan; Xiao-Min Ren; Xue Huang

doi:10.7498/aps.68.20191304

Acta Physica Sinica, Volume. 68, Issue 24, 247302-1(2019)

First-principles study on structural stability of graphene oxide and catalytic activity of nitric acid

Qi-Min Lin¹, Xia Zhang^1、*, Qi-Chao Lu¹, Yan-Bin Luo¹, Jian-Gong Cui^2、*, Xin Yan¹, Xiao-Min Ren¹, and Xue Huang³

¹State Key Laboratory of Information Photonics and Optical Communications, Beijing University of Posts and Telecommunications, Beijing 100876, China

²State Key Laboratory of Dynamic Testing Technology, North University of China, Taiyuan 030051, China

³Beijing Computing Center, Beijing 100094, China

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Figures & Tables(6)

Fig. 1. Graphene structures with substitutional and adsorbed oxygen: (a) Pure graphene; (b) adsorbed oxygen; (c), (d) substitutional and adsorbed oxygen between adjacent carbon; (e), (f) substitutional and adsorbed oxygen between nonadjacent carbon.替位与吸附位组成的石墨烯结构　(a)石墨烯结构; (b)吸附位结构; (c), (d)在同一模型中一个氧原子替换和一个氧原子吸附近邻碳原子结构; (e), (f)在同一结构中一个氧原子替换和一个氧原子吸附不相邻碳原子结构

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Fig. 2. Charge density of structure c: (a) Top view; (b) rotation 50 degrees around the y axis (yellow represents the charge distribution and blue represents the periodic boundary profile). 电荷密度图　(a)结构c及其电荷密度的俯视图; (b)结构c绕y轴转角50°的电荷密度图(黄色是电荷分布, 蓝色是其周期边界剖面)

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Fig. 3. Band structures of the graphene oxide with carbon oxygen double bond (red dashed line represents the Fermi level).包含碳氧双键的氧化石墨烯能带结构图(图中红色虚线代表费米能级)

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Fig. 4. Potential energy along the z-axis: (a) Graphene; (b) gra-phene oxide. 石墨烯氧化前后沿z轴方向的势能分布图　(a)石墨烯势能分布图; (b)氧化石墨烯势能分布图

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Table 1.
Total energy of structures and the bond length of carbon and oxygen.
结构总能和碳氧原子键长

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Table 1.
Total energy of structures and the bond length of carbon and oxygen.
结构总能和碳氧原子键长

	结构c		结构d		结构e		结构f
总能/eV	–0.58		–0.65		2.30		3.09
注: 以纯净石墨烯结构的总能作为能量零点.
	替位	吸附位	替位	吸附位	替位	吸附位	替位	吸附位
碳氧键长/Å	1.38	1.24	1.38	1.24	1.46	1.38	1.46	1.38
碳氧键数量	2	1	2	1	3	1	3	1

Table 2.
The elastic constants of structures a, c and d.
结构a, c, d的弹性常数
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Table 2.
The elastic constants of structures a, c and d.
结构a, c, d的弹性常数
C₁₁/N·m^–1 C₂₂/N·m^–1 C₁₂/N·m^–1 C₆₆/N·m^–1
结构a 2445.1 2438.7 441.9 0.939
结构c 1607.5 958.7 163.9 0.986
结构d 975.8 1295.3 463.5 –266.9

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Qi-Min Lin, Xia Zhang, Qi-Chao Lu, Yan-Bin Luo, Jian-Gong Cui, Xin Yan, Xiao-Min Ren, Xue Huang. First-principles study on structural stability of graphene oxide and catalytic activity of nitric acid[J]. Acta Physica Sinica, 2019, 68(24): 247302-1

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Paper Information

Received: Aug. 29, 2019

Accepted: --

Published Online: Sep. 17, 2020

The Author Email: Jian-Gong Cui (jgcui@nuc.edu.cn)

DOI:10.7498/aps.68.20191304

Topics

Table 1. Total energy of structures and the bond length of carbon and oxygen.结构总能和碳氧原子键长

Table 1. Total energy of structures and the bond length of carbon and oxygen.结构总能和碳氧原子键长

Table 2. The elastic constants of structures a, c and d.结构a, c, d的弹性常数

Table 2. The elastic constants of structures a, c and d.结构a, c, d的弹性常数

Table 1.
Total energy of structures and the bond length of carbon and oxygen.
结构总能和碳氧原子键长

Table 1.
Total energy of structures and the bond length of carbon and oxygen.
结构总能和碳氧原子键长

Table 2.
The elastic constants of structures a, c and d.
结构a, c, d的弹性常数

Table 2.
The elastic constants of structures a, c and d.
结构a, c, d的弹性常数