Effect of Fe and point deficiency on adsorption behavior of NH<sub>3</sub> on coke surface: A density functional theory study

LI Huan-long; JIN Jing; HOU Feng-xiao; WANG Yong-zhen; ZHAI Zhong-yuan; ZHAO Bing

Volume 46 Issue 12

Dec. 2018

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Article Navigation > Journal of Fuel Chemistry and Technology > 2018 > 46(12): 1505-1512

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.

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.

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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

Funds:

Thirteenth Five-Year″ Plan for Science & Technology Support of China 2017YFF0209800

More Information

Corresponding author: JIN Jing, Tel: +86-21-55277768, E-mail: alicejin001@163.com
Received Date: 2018-07-17
Rev Recd Date: 2018-09-27

Available Online: 2021-01-23

Publish Date: 2018-12-10

Abstract

Abstract

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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References(33)

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