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Journal of Zhejiang University SCIENCE A 2009 Vol.10 No.3 P.423~433

http://doi.org/10.1631/jzus.A0820345


Quantum chemical study on the catalytic mechanism of Na/K on NO-char heterogeneous reactions during the coal reburning process


Author(s):  Zheng-cheng WEN, Zhi-hua WANG, Jun-hu ZHOU, Ke-fa CEN

Affiliation(s):  State Key Laboratory of Clean Energy Utilization, Zhejiang University, Hangzhou 310027, China

Corresponding email(s):   giani@zju.edu.cn, wangzh@zju.edu.cn

Key Words:  Catalytic mechanism, Quantum chemistry, Sodium, Potassium, Char, NO


Zheng-cheng WEN, Zhi-hua WANG, Jun-hu ZHOU, Ke-fa CEN. Quantum chemical study on the catalytic mechanism of Na/K on NO-char heterogeneous reactions during the coal reburning process[J]. Journal of Zhejiang University Science A, 2009, 10(3): 423~433.

@article{title="Quantum chemical study on the catalytic mechanism of Na/K on NO-char heterogeneous reactions during the coal reburning process",
author="Zheng-cheng WEN, Zhi-hua WANG, Jun-hu ZHOU, Ke-fa CEN",
journal="Journal of Zhejiang University Science A",
volume="10",
number="3",
pages="423~433",
year="2009",
publisher="Zhejiang University Press & Springer",
doi="10.1631/jzus.A0820345"
}

%0 Journal Article
%T Quantum chemical study on the catalytic mechanism of Na/K on NO-char heterogeneous reactions during the coal reburning process
%A Zheng-cheng WEN
%A Zhi-hua WANG
%A Jun-hu ZHOU
%A Ke-fa CEN
%J Journal of Zhejiang University SCIENCE A
%V 10
%N 3
%P 423~433
%@ 1673-565X
%D 2009
%I Zhejiang University Press & Springer
%DOI 10.1631/jzus.A0820345

TY - JOUR
T1 - Quantum chemical study on the catalytic mechanism of Na/K on NO-char heterogeneous reactions during the coal reburning process
A1 - Zheng-cheng WEN
A1 - Zhi-hua WANG
A1 - Jun-hu ZHOU
A1 - Ke-fa CEN
J0 - Journal of Zhejiang University Science A
VL - 10
IS - 3
SP - 423
EP - 433
%@ 1673-565X
Y1 - 2009
PB - Zhejiang University Press & Springer
ER -
DOI - 10.1631/jzus.A0820345


Abstract: 
Quantum chemical simulation was used to investigate the catalytic mechanism of Na/K on NO-char heterogeneous reactions during the coal reburning process. Both NO-char and NO-Na/K reactions were considered as three-step processes in this calculation. Based on geometry optimizations made using the UB3LYP/6-31G(d) method, the activation energies of NO-char and NO-Na/K reactions were calculated using the QCISD(T)/6-311G(d, p) method; Results showed that the activation energy of the NO-Na/K reaction (107.9/82.0 kJ/mol) was much lower than that of the NO-char reaction (245.1 kJ/mol). The reactions of NaO/KO and Na2O/K2O reduced by char were also studied, and their thermodynamics were calculated using the UB3LYP/6-31G(d) method; Results showed that both Na and K can be refreshed easily and rapidly by char at high temperature during the coal reburning process. Based on the calculations and analyses, the catalytic mechanism of Na/K on NO-char heterogeneous reactions during the coal reburning process was clarified.

Darkslateblue:Affiliate; Royal Blue:Author; Turquoise:Article

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