Effect of supercritical water on the stability and activity of alkaline carbonate catalysts in coal gasification

能源化学(英文) ›› 2013, Vol. 22 ›› Issue (3): 459-467.

Effect of supercritical water on the stability and activity of alkaline carbonate catalysts in coal gasification

Jinli Zhang^a, Xiaoxia Weng^a, You Han^a, Wei Li^a, Zhongxue Gan^b, Junjie Gu^b

a. School of Chemical Engineering and Technology, Tianjin University, Tianjin 300072, China;
b. State Key Laboratory of Low Carbon Energy of Coal, ENN Group, Langfang 065001, Hebei, China

收稿日期:2012-11-30 修回日期:2013-01-17 出版日期:2013-05-20 发布日期:2013-05-31
通讯作者: You Han
基金资助:
This work was supported by the National High-Tech Research and Development Program of China (2011AA05A201), the National Natural Science Foundation of China (21106094) and Tianjin Science Foundation for Youths, China (12JCQNJC03100).

Effect of supercritical water on the stability and activity of alkaline carbonate catalysts in coal gasification

Jinli Zhang^a, Xiaoxia Weng^a, You Han^a, Wei Li^a, Zhongxue Gan^b, Junjie Gu^b

a. School of Chemical Engineering and Technology, Tianjin University, Tianjin 300072, China;
b. State Key Laboratory of Low Carbon Energy of Coal, ENN Group, Langfang 065001, Hebei, China

Received:2012-11-30 Revised:2013-01-17 Online:2013-05-20 Published:2013-05-31
Supported by:
This work was supported by the National High-Tech Research and Development Program of China (2011AA05A201), the National Natural Science Foundation of China (21106094) and Tianjin Science Foundation for Youths, China (12JCQNJC03100).

摘要/Abstract

摘要： The stability and activity of alkaline carbonate catalysts in supercritical water coal gasification has been investigated using density functional theory method. Our calculations present that the adsorption of Na₂CO₃ on coal are more stable than that of K₂CO₃, but the stability of Na₂CO₃ is strongly reduced as the cluster gets larger. In supercritical water system, the dispersion and stability of Na₂CO₃ catalyst on coal support is strongly improved. During coal gasification process, Na₂CO₃ transforms with supercritical water into NaOH and NaHCO₃, which is beneficial for hydrogen production. The transformation process has been studied via thermodynamics and kinetics ways. The selectively catalytic mechanism of NaOH and the intermediate form of sodium-based catalyst in water-gas shift reaction for higher hydrogen production has also been investigated. Furthermore, NaOH can transform back to Na₂CO₃ after catalyzing the water-gas shift reaction. Thus, the cooperative effects between supercritical water and Na₂CO₃ catalyst form a benignant circle which greatly enhances the reaction rate of coal gasification and promotes the production of hydrogen.

关键词: supercritical water, alkaline carbonates, coal gasification, hydrogen production, density functional theory

Abstract: The stability and activity of alkaline carbonate catalysts in supercritical water coal gasification has been investigated using density functional theory method. Our calculations present that the adsorption of Na₂CO₃ on coal are more stable than that of K₂CO₃, but the stability of Na₂CO₃ is strongly reduced as the cluster gets larger. In supercritical water system, the dispersion and stability of Na₂CO₃ catalyst on coal support is strongly improved. During coal gasification process, Na₂CO₃ transforms with supercritical water into NaOH and NaHCO₃, which is beneficial for hydrogen production. The transformation process has been studied via thermodynamics and kinetics ways. The selectively catalytic mechanism of NaOH and the intermediate form of sodium-based catalyst in water-gas shift reaction for higher hydrogen production has also been investigated. Furthermore, NaOH can transform back to Na₂CO₃ after catalyzing the water-gas shift reaction. Thus, the cooperative effects between supercritical water and Na₂CO₃ catalyst form a benignant circle which greatly enhances the reaction rate of coal gasification and promotes the production of hydrogen.

Key words: supercritical water, alkaline carbonates, coal gasification, hydrogen production, density functional theory

Jinli Zhang, Xiaoxia Weng, You Han, Wei Li, Zhongxue Gan, Junjie Gu. Effect of supercritical water on the stability and activity of alkaline carbonate catalysts in coal gasification[J]. 能源化学(英文), 2013, 22(3): 459-467.

×
扫码分享

导出引用管理器 EndNote|Ris|BibTeX

链接本文: https://www.jenergychem.com/CN/

https://www.jenergychem.com/CN/Y2013/V22/I3/459

参考文献

[1] Abelson P H. Science, 1973, 182(4119): 1297

[2] Squires A M. Science, 1974, 184(4134): 340

[3] Veraa M J, Bell A T. Fuel, 1978, 57(4): 194

[4] Hauserman W B. Int J Hydrog Energy, 1994, 19(5): 413

[5] Wang L Q, Dun Y H, Xiang X N, Jiao Z J, Zhang T Q. Int J Hydrog Energy, 2011, 36(18): 11676

[6] Sheth A, Yeboah Y D, Godavarty A, Xu Y, Agrawal P K. Fuel, 2003, 82(3): 305

[7] Xu C B, Donald J. Fuel, 2012, 102: 16

[8] Liu Z L, Zhu H H. Fuel, 1986, 65(10): 1334

[9] Yi H H, He D, Tang X L, Wang H Y, Zhao S Z, Li K. Fuel, 2012, 97: 337

[10] Guo D L, Wu S B, Liu B, Yin X L, Yang Q. Appl Energy, 2012, 95: 22

[11] Yanik J, Ebale S, Kruse A, Saglam M, Y黣ksel M. Int J Hydrog Energy, 2008, 33(17): 4520

[12] Matsuoka K, Yamashita T, Kuramoto K, Suzuki Y, Takaya A, Tomita A. Fuel, 2008, 87(6): 885

[13] Li S F, Cheng Y L. Fuel, 1995, 74(3): 456

[14] Irfan M F, Usman M R, Kusakabe K. Energy, 2011, 36(1): 12

[15] Takarada T, Tamai Y, Tomita A. Fuel, 1985, 64(10): 1438

[16] Takarada T, Tamai Y, Tomita A. Fuel, 1986, 65(5): 679

[17] Sheth A C, Sastry C, Yeboah Y D, Xu Y, Agarwal P. Fuel, 2004, 83(4-5): 557

[18] Pereira P, Somorjai G A, Heinemann H. Energy Fuels, 1992, 6(4): 407

[19] Fujii T, Hayashi R, Kawasaki S, Suzuki A, Oshima Y. J Supercrit Fluids, 2011, 58(1): 142

[20] Savage P E. Chem Rev, 1999, 99(2): 603

[21] Han L N, Zhang R, Bi J C, Cheng L M. J Anal Appl Pyrolysis, 2011, 91(2): 281

[22] Han L N, Zhang R, Bi J C. Fuel Process Technol, 2009, 90(2): 292

[23] Liang P, Wang Z F, Bi J C. Fuel, 2008, 87(4-5): 435

[24] Li K Z, Zhang R, Bi J C. Int J Hydrog Energy, 2010, 35(7): 2722

[25] Li Y L, Guo L J, Zhang X M, Jin H, Lu Y J. Int J Hydrog Energy, 2010, 35(7): 3036

[26] Jin H, Lu Y J, Guo L J, Cao C Q, Zhang X M. Int J Hydrog Energy, 2010, 35(7): 3001

[27] Hao X H, Guo L J, Zhang X M, Guan Y. Chem Eng J, 2005, 110(1-3): 57

[28] Zhang J L, He Z H, Han Y, Li W, Wu J J X, Gan Z X, Gu J J. Acta Phys-Chim Sin (Wuli Huaxue Xuebao), 2012, 28(7): 1691

[29] Lee C T, Yang W T, Parr R G. Phys Rev B, 1988, 37(2): 785

[30] Nos? S. Mol Phys, 1984, 52(2): 255

[31] Hoover W G. Phys Rev A, 1985, 31(3): 1695

[32] Mathews J P, Chaffee A L. Fuel, 2012, 96(1): 1

[33] Faulon J L, Mathews J P, Carlson G A, Hatcher P G. Energy Fuels, 1994, 8(2): 408

[34] Zhang J L, Weng X X, Han Y, Li W, Cheng J Y, Gan Z X, Gu J J. Fuel, 2013, 108: 682

[35] Li X J, Hayashi J, Li C Z. Fuel, 2006, 85(10-11): 1509

[36] Tassaing T, Garrain P A, Begue D, Baraille I. J Chem Phys, 2010, 133(3): 034103

[37] Ma H B, Ma J. J Chem Phys, 2011, 135(5): 054504

[38] Boero M, Terakura K, Ikeshoji T, Liew C C, Parrinello M. J Chem Phys, 2001, 115(5): 2219

[39] Sinag A, Kruse A, Schwarzkopf V. Ind Eng Chem Res, 2003, 42(15): 3516

[40] Schmieder H, Abeln J, Boukis N, Dinjus E, Kruse A, Kluth M, Petrich G, Sadri E, Schacht M. J Supercrit Fluids, 2000, 17(2): 145

[41] Kruse A, Meier D, Rimbrecht P, Schacht M. Ind Eng Chem Res, 2000, 39(12): 4842

Effect of supercritical water on the stability and activity of alkaline carbonate catalysts in coal gasification

Effect of supercritical water on the stability and activity of alkaline carbonate catalysts in coal gasification

可视化

摘要/Abstract

引用本文

使用本文

扫码分享

参考文献

相关文章 15

编辑推荐

Metrics

[1]	Ziqun Wang, Longfeng Li, Mingzhu Liu, Tifang Miao, Xiangju Ye, Sugang Meng, Shifu Chen, Xianliang Fu. A new phosphidation route for the synthesis of NiP_x and their cocatalytic performances for photocatalytic hydrogen evolution over g-C₃N₄[J]. 能源化学(英文版), 2020, 48(9): 241-249.
[2]	Wenjing Dong, di Wang, Xiaoyun Li, Yuan Yao, Xu Zhao, Zhao Wang, Hong-En Wang, Yu Li, Lihua Chen, dong Qian, bao-Lian Su. Bronze TiO₂ as a cathode host for lithium-sulfur batteries[J]. 能源化学(英文版), 2020, 48(9): 259-266.
[3]	Lishun Meng, Yuan Yao, Jing Liu, Zhao Wang,dong Qian, Liuchun Zheng,bao-Lian Su, Hong-En Wang. MoSe₂ nanosheets as a functional host for lithium-sulfur batteries[J]. 能源化学(英文版), 2020, 47(8): 241-247.
[4]	Hongyan Li, Le Yang, Zhongxu Wang, Peng Jin, Jingxiang Zhao, Zhongfang Chen. N-heterocyclic carbene as a promising metal-free electrocatalyst with high efficiency for nitrogen reduction to ammonia[J]. 能源化学(英文版), 2020, 46(7): 78-86.
[5]	Yanxia Ma, Miaomiao Wang, Xin Zhou. First-principles investigation of β-Ge₃N₄ loaded with RuO₂ cocatalyst for photocatalytic overall water splitting[J]. 能源化学(英文版), 2020, 44(5): 24-32.
[6]	Yuqi Yang, Hao Zhang, Zhaofeng Liang, Yaru Yin, Bingbao Mei, Fei Song, Fanfei Sun, Songqi Gu, Zheng Jiang, Yuen Wu, Zhiyuan Zhu. Role of local coordination in bimetallic sites for oxygen reduction: A theoretical analysis[J]. 能源化学(英文版), 2020, 44(5): 131-137.
[7]	Bin Hu, Qiang Lu, Yu-ting Wu, Wen-luan Xie, Min-shu Cui, Ji Liu, Chang-qing Dong, Yong-ping Yang. Insight into the formation mechanism of levoglucosenone in phosphoric acid-catalyzed fast pyrolysis of cellulose[J]. 能源化学(英文版), 2020, 43(4): 78-89.
[8]	Wei Ou, Jiaqi Pan, Yanyan Liu, Shi Li, Hongli Li, Weijie Zhao, Jingjing Wang, Changsheng Song, Yingying Zheng, Chaorong Li. Two-dimensional ultrathin MoS₂-modified black Ti³⁺-TiO₂ nanotubes for enhanced photocatalytic water splitting hydrogen production[J]. 能源化学(英文版), 2020, 43(4): 188-194.
[9]	Fanfei Sun, Ruoou Yang, Zhaoming Xia, Yuqi Yang, Ziang Zhao, Songqi Gu, Dongshuang Wu, Yunjie Ding, Zheng Jiang. Effects of cobalt carbide on Fischer-Tropsch synthesis with MnO supported Co-based catalysts[J]. 能源化学(英文版), 2020, 42(3): 227-232.
[10]	Nawar K.Al-Shara, Farooq Sher, Sania Z.Iqbal, Zaman Sajid, George Z.Chen. Electrochemical study of different membrane materials for the fabrication of stable,reproducible and reusable reference electrode[J]. 能源化学(英文版), 2020, 49(10): 33-41.
[11]	Artem Tarutin, Anna Kasyanova, Julia Lyagaeva, Gennady Vdovin, Dmitry Medvedev. Towards high-performance tubular-type protonic ceramic electrolysis cells with all-Ni-based functional electrodes[J]. 能源化学(英文版), 2020, 40(1): 65-74.
[12]	Masanori Kaneko, Mikiya Fujii, Takashi Hisatomi, Koichi Yamashita, Kazunari Domen. Regression model for stabilization energies associated with anion ordering in perovskite-type oxynitrides[J]. 能源化学(英文版), 2019, 36(9): 7-14.
[13]	Zhuo Xu, Ming Chen, Shengzhong (Frank) Liu. Pseudohalide induced tunable electronic and excitonic properties in two-dimensional single-layer perovskite for photovoltaics and photoelectronic applications[J]. 能源化学(英文版), 2019, 36(9): 106-113.
[14]	Adhitya G. Saputro, Refaldi I. D. Putra, Arifin L. Maulana, Muhammad U. Karami, Mochamad R. Pradana, Mohammad K. Agusta, Hermawan K. Dipojono, Hideaki Kasai. Theoretical study of CO₂ hydrogenation to methanol on isolated small Pd_x clusters[J]. 能源化学(英文), 2019, 28(8): 79-87.
[15]	Kun Wang, Zuxiong Pan, Wei Xu, Zijiang Chen, Xuebin Yu. The preconditions of reversible hydrogenation-dehydrogenation of B/N and B/P frustrated Lewis Pairs[J]. 能源化学(英文), 2019, 28(8): 174-180.