Citation:
QIN Wu, LIN Chang-Feng, LONG Dong-Teng, XIAO Xian-Bin, DONG Chang-Qing. Reaction Activity and Deep Reduction Reaction Mechanism of a High Index Iron Oxide Surface in Chemical Looping Combustion[J]. Acta Physico-Chimica Sinica,
;2015, 31(4): 667-675.
doi:
10.3866/PKU.WHXB201502061
-
The possibility of morphological control of iron oxide as an oxygen carrier for chemical looping combustion was investigated using density functional theory and experiment. First, we calculated the reactivity of Fe2O3 with high- index facets [104] and low- index facets [001], as well as the deep reduction reaction mechanism of these two facets. Surface reaction results show that the activity of Fe2O3[104] for oxidizing CO is greater than that of Fe2O3[001]. Fe2O3[104] was reduced into iron oxide at lower oxidation state or into iron, which could then be regenerated after being oxidized by O2. The deep reduction reaction mechanism between oxygen carrier and CO shows that Fe2O3[104] can be completely reduced into Fe, and Fe2O3[104] exhibits high oxygen transfer ability. However, Fe2O3[001] can only be reduced to a limited extent, with a high energy barrier preventing further reduction, while it also exhibits limited oxygen transfer capacity. Results of experiments further verify the high reactivity and stability of Fe2O3[104].
-
Keywords:
-
Combustion
, - Surface,
- Adsorption,
- Fe2O3,
- Density functional theory
-
-
-
-
[1]
(1) Horst, J. R.; Karl, F. K. Am. Chem. Soc. 1983, 7, 71.
-
[2]
(2) Ishida, M.; Jin, H. Ind. Eng. Chem. Res. 1996, 35, 2469. doi: 10.1021/ie950680s
-
[3]
(3) Fan, L. S.; Zeng, L.; Wang, W.; Luo, S.W. Energy Environ. Sci. 2012, 5, 7254. doi: 10.1039/c2ee03198a
-
[4]
(4) Adanez, J.; Abad, A.; Garcia-Labiano, F.; Gayan, P.; de Die , L. F. Prog. Energy Combust. Sci. 2012, 38, 215. doi: 10.1016/j.pecs.2011.09.001
-
[5]
(5) Zhang, Y.; Doroodchi, E.; Moghtaderi, B. Energy Fuels 2012, 26, 287.
-
[6]
(6) Fang, H.; Haibin, L.; Zengli, Z. Int. J. Chem. Eng. 2009, 710515
-
[7]
(7) Lyngfelt, A.; Leckner, B.; Mattisson, T. Chem. Eng. Sci. 2001, 56, 3101. doi: 10.1016/S0009-2509(01)00007-0
-
[8]
(8) Johansson, M.; Mattisson, T.; Lyngfelt, A. J. Therm. Sci. 2006, 10, 93. doi: 10.2298/TSCI0603093J
-
[9]
(9) Saha, C.; Bhattacharya, S. Int. J. Chem. Eng. 2011, 36, 12048.
-
[10]
(10) Cho, P.; Mattisson, T.; Lyngfelt, A. Fuels 2004, 83, 1215. doi: 10.1016/j.fuel.2003.11.013
-
[11]
(11) Zhao, H. B.; Liu, L. M.; Wang, B.W.; Xu, D.; Jiang, L. L.; Zheng, C. G. Energy Fuels 2008, 22, 898. doi: 10.1021/ef7003859
-
[12]
(12) Dennis, J. S.; Scott, S. A. Fuels 2010, 89, 1623. doi: 10.1016/j.fuel.2009.08.019
-
[13]
(13) Lee, J. B.; Park, C. S.; Choi, S. I.; Song, Y.W.; Kim, Y. H.; Yang, H. S. J. Ind. Engin. Chem. 2005, 11, 96.
-
[14]
(14) Yang, J. B.; Cai, N. S.; Li, Z. S. Energy Fuels 2007, 21, 360.
-
[15]
(15) Guo, L.; Zhao, H. B.; Ma, J. C.; Mei, D. F.; Zheng, C. G. Chem. Eng. Technol. 2014, 37, 1211. doi: 10.1002/ceat.v37.7
-
[16]
(16) Zhu, X.; Li, K. Z.; Wei, Y. G.; Wang, H.; Sun, L. Y. Fuels 2014, 28, 754. doi: 10.1021/ef402203a
-
[17]
(17) Wang, C. P.; Cui, H. R.; Di, H. S.; Guo, Q. J.; Huang, F. Fuels 2014, 28, 4162. doi: 10.1021/ef500354w
-
[18]
(18) Azimi, G.; Leion, H.; Mattisson, T.; Rydén, M.; Snijkers, F.; Lyngfelt, A. Ind. Eng. Chem. Res. 2014, 53, 10358. doi: 10.1021/ie500994m
-
[19]
(19) Qin, W.; Wang, Y.; Dong, C.; Zhang, J.; Chen, Q.; Yang, Y. Energ. Appl. Surf. Sci. 2013, 282, 718. doi: 10.1016/j.apsusc.2013.06.041
-
[20]
(20) Wang, B.W.; Yan, R.; Zhao, H. B.; Zheng, Y.; Liu, Z. H.; Zheng, C. G. Energy Fuels 2011, 25, 3344. doi: 10.1021/ef2004078
-
[21]
(21) Qin, W.; Chen, Q.; Wang, Y.; Dong, C.; Zhang, J.; Li, W.; Yang, Y. Energ. Appl. Surf. Sci. 2013, 266, 350. doi: 10.1016/j.apsusc.2012.12.023
-
[22]
(22) Wang, S. Z.; Wang, G. X.; Jiang, F.; Luo, M.; Li, H. Y. Energy Environ. Sci. 2010, 3, 1353. doi: 10.1039/b926193a
-
[23]
(23) Liu, L.; Zachariah, M. R. Energy Fuels 2013, 27, 4977. doi: 10.1021/ef400748x
-
[24]
(24) Bao, J.; Li, Z.; Cai, N. Ind. Eng. Chem. Res. 2013, 52, 6119. doi: 10.1021/ie400237p
-
[25]
(25) Ksepko, E.; Siriwardane, R. V.; Tian, H. J.; Simonyi, T.; Sciazko, M. Energy Fuels 2012, 26, 2461. doi: 10.1021/ef201441k
-
[26]
(26) Moghtaderi, B.; Song, H. Energy Fuels 2010, 24, 5359.
-
[27]
(27) Yang, H. G.; Sun, C. H.; Qiao, S. Z.; Zou, J.; Liu, G.; Smith, S. C.; Cheng, H. M.; Lu, G. Q. Nature 2008, 453, 638. doi: 10.1038/nature06964
-
[28]
(28) Xie, X.W.; Li, Y.; Liu, Z. Q.; Haruta, M.; Shen, W. J. Nature 2009, 458, 746. doi: 10.1038/nature07877
-
[29]
(29) Zhou, X.; Xu, Q.; Lei, W.; Zhang, T.; Qi, X.; Liu, G.; Deng, K.; Yu, J. Small 2014, 10, 674. doi: 10.1002/smll.201301870
-
[30]
(30) Zhu, J.; Ng, K. Y. S.; Deng, D. Cryst. Growth Des. 2014, 14, 2811. doi: 10.1021/cg5000777
-
[31]
(31) Liu, X. H.; Zhang, J.; Wu, S. H.; Yang, D. J.; Liu, P.; Zhang, H. M.; Wang, S. R.; Yao, X. D.; Zhu, G. S.; Zhao, H. J. RSC Adv. 2012, 2, 6178. doi: 10.1039/c2ra20797d
-
[32]
(32) Guo, H.; Barnard, A. S. J. Colloid Interface Sci. 2012, 386, 315. doi: 10.1016/j.jcis.2012.07.011
-
[33]
(33) Cornell, R. M.; Schwertmann, U. The Iron Oxides: Structure, Properties, Reactions, Occurrence and Uses;Wiley-VCH: New York, USA, 2003.
-
[34]
(34) Dong, C. Q.; Liu, X. L.; Qin, W.; Lu, Q.; Wang, X. Q.; Shi, S. M.; Yang, Y. P. Appl. Surf. Sci. 2012, 258, 2562. doi: 10.1016/j.apsusc.2011.10.092
-
[35]
(35) Payne, M. C.; Teter, M. P.; Allan, D. C.; Arias, T. A.; Joannopoulos, J. D. Rev. Mod. Phys. 1992, 64, 1045. doi: 10.1103/RevModPhys.64.1045
-
[36]
(36) Perdew, J. P.; Chevary, J. A.; Vosko, S. H.; Jackson, K. A.; Pederson, M. R.; Singh, D. J.; Fiolhais, C. Phys. Rev. B: Condens. Matter Mater. Phys. 1992, 46, 6671. doi: 10.1103/PhysRevB.46.6671
-
[37]
(37) Leung, T. C.; Chan, C. T.; Harmon, B. N. Phys. Rev. B 1991, 44, 2923. doi: 10.1103/PhysRevB.44.2923
-
[38]
(38) Guo, H. B.; Barnard, A. S. Phys. Rev. B 2011, 83, 094112. doi: 10.1103/PhysRevB.83.094112
-
[39]
(39) Song, J. J.; Niu, X. Q.; Ling, L. X.; Wang, B. J. Fuel Process. Technol. 2013, 115, 26. doi: 10.1016/j.fuproc.2013.04.003
-
[40]
(40) Wong, K.; Zeng, Q. H.; Yu, A. B. J. Phys. Chem. C 2011, 115, 4656. doi: 10.1021/jp1108043
-
[41]
(41) Martin, G. J.; Cutting, R. S.; VauGhan, D. J.; Warren, M. C. Am. Mineral. 2009, 94, 1341. doi: 10.2138/am.2009.3029
-
[42]
(42) Sandratskii, L. M.; Uhl, M.; Kübler, J. J. Phys.: Condes. Matter 1996, 8, 983. doi: 10.1088/0953-8984/8/8/009
-
[43]
(43) White, J. A.; Bird, D. M. Phys. Rev. B: Condes. Matter Mater. Phys. 1994, 50, 4954. doi: 10.1103/PhysRevB.50.4954
-
[44]
(44) vind, N.; Petersen, M.; Fitzgerald, G.; King-Smith, D.; Andzelm, J. Comput. Mater. Sci. 2003, 28, 250. doi: 10.1016/S0927-0256(03)00111-3
-
[45]
(45) Rohmann, C.; Metson, J. B.; Idriss, H. Phys. Chem. Chem. Phys. 2014, 16, 14287. doi: 10.1039/c4cp01373e
-
[46]
(46) Gilbert, B.; Frandsen, C.; Maxey, E. R.; Sherman, D. M. Phys. Rev. B 2009, 79, 035108. doi: 10.1103/PhysRevB.79.035108
-
[47]
(47) Al-Kuhaili, M. F.; Saleem, M.; Durrani, S. M. A. J. Alloy. Compd. 2012, 521, 178. doi: 10.1016/j.jallcom.2012.01.115
-
[48]
(48) Turkdogan, E. T.; Vinters, J. V. Metall. Trans. 1974, 5, 11.
-
[49]
(49) Dong, C. Q.; Sheng, S. H.; Qin, W.; Lu, Q.; Zhao, Y.; Wang, X. Q.; Zhang, J. J. Appl. Surf. Sci. 2011, 257, 8647. doi: 10.1016/j.apsusc.2011.05.042
-
[50]
(50) Wang, B.W.; Yan, R.; Lee, D. H.; Liang, D. T.; Zheng, Y.; Zhao, H. B.; Zheng, C. G. Energy Fuels 2008, 22, 1012. doi: 10.1021/ef7005673
-
[1]
-
-
-
[1]
Jun Dong , Senyuan Tan , Sunbin Yang , Yalong Jiang , Ruxing Wang , Jian Ao , Zilun Chen , Chaohai Zhang , Qinyou An , Xiaoxing Zhang . Spatial confinement of free-standing graphene sponge enables excellent stability of conversion-type Fe2O3 anode for sodium storage. Chinese Chemical Letters, 2025, 36(3): 110010-. doi: 10.1016/j.cclet.2024.110010
-
[2]
Hao XU , Ruopeng LI , Peixia YANG , Anmin LIU , Jie BAI . Regulation mechanism of halogen axial coordination atoms on the oxygen reduction activity of Fe-N4 site: A density functional theory study. Chinese Journal of Inorganic Chemistry, 2025, 41(4): 695-701. doi: 10.11862/CJIC.20240302
-
[3]
Peng XU , Shasha WANG , Nannan CHEN , Ao WANG , Dongmei YU . Preparation of three-layer magnetic composite Fe3O4@polyacrylic acid@ZiF-8 for efficient removal of malachite green in water. Chinese Journal of Inorganic Chemistry, 2024, 40(3): 544-554. doi: 10.11862/CJIC.20230239
-
[4]
Jie ZHAO , Sen LIU , Qikang YIN , Xiaoqing LU , Zhaojie WANG . Theoretical calculation of selective adsorption and separation of CO2 by alkali metal modified naphthalene/naphthalenediyne. Chinese Journal of Inorganic Chemistry, 2024, 40(3): 515-522. doi: 10.11862/CJIC.20230385
-
[5]
Jingke LIU , Jia CHEN , Yingchao HAN . Nano hydroxyapatite stable suspension system: Preparation and cobalt adsorption performance. Chinese Journal of Inorganic Chemistry, 2024, 40(9): 1763-1774. doi: 10.11862/CJIC.20240060
-
[6]
Zeyu XU , Anlei DANG , Bihua DENG , Xiaoxin ZUO , Yu LU , Ping YANG , Wenzhu YIN . Evaluation of the efficacy of graphene oxide quantum dots as an ovalbumin delivery platform and adjuvant for immune enhancement. Chinese Journal of Inorganic Chemistry, 2024, 40(6): 1065-1078. doi: 10.11862/CJIC.20240099
-
[7]
Jing Wang , Pingping Li , Yuehui Wang , Yifan Xiu , Bingqian Zhang , Shuwen Wang , Hongtao Gao . Treatment and Discharge Evaluation of Phosphorus-Containing Wastewater. University Chemistry, 2024, 39(5): 52-62. doi: 10.3866/PKU.DXHX202309097
-
[8]
Guang Huang , Lei Li , Dingyi Zhang , Xingze Wang , Yugai Huang , Wenhui Liang , Zhifen Guo , Wenmei Jiao . Cobalt’s Valor, Nickel’s Foe: A Comprehensive Chemical Experiment Utilizing a Cobalt-based Imidazolate Framework for Nickel Ion Removal. University Chemistry, 2024, 39(8): 174-183. doi: 10.3866/PKU.DXHX202311051
-
[9]
Fugui XI , Du LI , Zhourui YAN , Hui WANG , Junyu XIANG , Zhiyun DONG . Functionalized zirconium metal-organic frameworks for the removal of tetracycline from water. Chinese Journal of Inorganic Chemistry, 2025, 41(4): 683-694. doi: 10.11862/CJIC.20240291
-
[10]
Meifeng Zhu , Jin Cheng , Kai Huang , Cheng Lian , Shouhong Xu , Honglai Liu . Classical Density Functional Theory for Understanding Electrochemical Interface. University Chemistry, 2025, 40(3): 148-152. doi: 10.12461/PKU.DXHX202405166
-
[11]
Kaifu Zhang , Shan Gao , Bin Yang . Application of Theoretical Calculation with Fun Practice in Raman Spectroscopy Experimental Teaching. University Chemistry, 2025, 40(3): 62-67. doi: 10.12461/PKU.DXHX202404045
-
[12]
Jie ZHAO , Huili ZHANG , Xiaoqing LU , Zhaojie WANG . Theoretical calculations of CO2 capture and separation by functional groups modified 2D covalent organic framework. Chinese Journal of Inorganic Chemistry, 2025, 41(2): 275-283. doi: 10.11862/CJIC.20240213
-
[13]
Shuanglin TIAN , Tinghong GAO , Yutao LIU , Qian CHEN , Quan XIE , Qingquan XIAO , Yongchao LIANG . First-principles study of adsorption of Cl2 and CO gas molecules by transition metal-doped g-GaN. Chinese Journal of Inorganic Chemistry, 2024, 40(6): 1189-1200. doi: 10.11862/CJIC.20230482
-
[14]
Fei Xie , Chengcheng Yuan , Haiyan Tan , Alireza Z. Moshfegh , Bicheng Zhu , Jiaguo Yu . d带中心调控过渡金属单原子负载COF吸附O2的理论计算研究. Acta Physico-Chimica Sinica, 2024, 40(11): 2407013-. doi: 10.3866/PKU.WHXB202407013
-
[15]
Haojie Duan , Hejingying Niu , Lina Gan , Xiaodi Duan , Shuo Shi , Li Li . Reinterpret the heterogeneous reaction of α-Fe2O3 and NO2 with 2D-COS: The role of SDS, UV and SO2. Chinese Chemical Letters, 2024, 35(6): 109038-. doi: 10.1016/j.cclet.2023.109038
-
[16]
Cailiang Yue , Nan Sun , Yixing Qiu , Linlin Zhu , Zhiling Du , Fuqiang Liu . A direct Z-scheme 0D α-Fe2O3/TiO2 heterojunction for enhanced photo-Fenton activity with low H2O2 consumption. Chinese Chemical Letters, 2024, 35(12): 109698-. doi: 10.1016/j.cclet.2024.109698
-
[17]
Maitri Bhattacharjee , Rekha Boruah Smriti , R. N. Dutta Purkayastha , Waldemar Maniukiewicz , Shubhamoy Chowdhury , Debasish Maiti , Tamanna Akhtar . Synthesis, structural characterization, bio-activity, and density functional theory calculation on Cu(Ⅱ) complexes with hydrazone-based Schiff base ligands. Chinese Journal of Inorganic Chemistry, 2024, 40(7): 1409-1422. doi: 10.11862/CJIC.20240007
-
[18]
Xiaochen Zhang , Fei Yu , Jie Ma . 多角度数理模拟在电容去离子中的前沿应用. Acta Physico-Chimica Sinica, 2024, 40(11): 2311026-. doi: 10.3866/PKU.WHXB202311026
-
[19]
Weina Wang , Lixia Feng , Fengyi Liu , Wenliang Wang . Computational Chemistry Experiments in Facilitating the Study of Organic Reaction Mechanism: A Case Study of Electrophilic Addition of HCl to Asymmetric Alkenes. University Chemistry, 2025, 40(3): 206-214. doi: 10.12461/PKU.DXHX202407022
-
[20]
Xinyu Yin , Haiyang Shi , Yu Wang , Xuefei Wang , Ping Wang , Huogen Yu . Spontaneously Improved Adsorption of H2O and Its Intermediates on Electron-Deficient Mn(3+δ)+ for Efficient Photocatalytic H2O2 Production. Acta Physico-Chimica Sinica, 2024, 40(10): 2312007-. doi: 10.3866/PKU.WHXB202312007
-
[1]
Metrics
- PDF Downloads(409)
- Abstract views(946)
- HTML views(54)