Citation: LI Huan-long, JIN Jing, HOU Feng-xiao, WANG Yong-zhen, ZHAI Zhong-yuan, ZHAO Bing. Effect of Fe and point deficiency on adsorption behavior of NH₃ on coke surface: A density functional theory study[J]. Journal of Fuel Chemistry and Technology, ;2018, 46(12): 1505-1512. shu

Effect of Fe and point deficiency on adsorption behavior of NH₃ on coke surface: A density functional theory study

LI Huan-long ^1,2 ,
JIN Jing ^1,2,, ,
HOU Feng-xiao ^1,2 ,
WANG Yong-zhen ^1,2 ,
ZHAI Zhong-yuan ^1,2 ,
ZHAO Bing ^1,2

1.
Department of Energy and Power Engineering, University of Shanghai for Science and Technology, Shanghai 200093, China
2.
Collaborative Innovation Research Institute, University of Shanghai for Science and Technology, Shanghai 200093, China

Corresponding author: JIN Jing, alicejin001@163.com
Received Date: 17 July 2018
Revised Date: 27 September 2018

Fund Project: Thirteenth Five-Year″ Plan for Science & Technology Support of China 2017YFF0209800The project was supported by Thirteenth Five-Year″ Plan for Science & Technology Support of China (2017YFF0209800)

Figures(10)

Effect of Fe and point deficiency on adsorption behavior of NH₃ on coke surface was studied using density functional theory and graphene model with periodic boundary conditions. The results show that the adsorption of NH₃ on surface of point-defective graphene belongs to physical adsorption with binding energy of -0.381 eV. The adsorption of NH₃ on surface of Fe-modified-graphene belongs to chemical adsorption with energy of -1.442 eV. The adsorption energy of NH₃ in the presence of Fe atom or point defect is greater than that of NH₃ on the surface of intact graphene. In addition, coexistence of Fe atom and point defect has a synergistic effect on adsorption of NH₃ with binding energy of -3.538 eV, which is much higher than the sum of adsorption energy of NH₃ in the presence of the two alone. There is more charge transferring among Fe atom, graphene surface and NH₃ molecule, which can explain the synergistic effect of coexistence of Fe and point defect.
- density functional theory,
- char,
- NH₃,
- Fe,
- point-deficiency,
- adsorption
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通讯作者: 陈斌, bchen63@163.com

1.
沈阳化工大学材料科学与工程学院沈阳 110142

Effect of Fe and point deficiency on adsorption behavior of NH3 on coke surface: A density functional theory study

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通讯作者: 陈斌, bchen63@163.com

Effect of Fe and point deficiency on adsorption behavior of NH₃ on coke surface: A density functional theory study