Adsorption and Decomposition of N2O on Cu/t-ZrO2(101) Surfaces

doi:10.3724/SP.J.1088.2012.20458

Abstract

Abstract: The density functional theory and slab models have been applied to investigate the adsorption and dissociation of N₂O on perfect t-ZrO₂(101) and Cu/t-ZrO₂(101) surfaces. The results indicated that N₂O adsorption on the ZrO₂(101) surface is physical adsorption. The first of sub-surface oxygen site is the most stable adsorption site for the Cu/ZrO₂(101) surface, and when the coverage is 0.25 ML, the most stable models were obtained with adsorption energy of 155.8 kJ/mol. The adsorption of N₂O on the Cu/t-ZrO₂(101) surface by O-end is weak physical adsorption, and the N-end and parallel adsorption energy is 121.6 and 66.8 kJ/mol, respectively. Vibrational frequency and the Mulliken population were calculated, and the results indicated that the symmetric and antisymmetric vibrational frequencies are red-shifted and the charge transfers from Cu/t-ZrO₂(101) to N₂O after adsorption. The N-end and parallel dissociation process were considered and the parallel dissociation process is more feasible.

Key words: density functional theory, nitrous oxide tetragonal, zirconia, copper, adsorption, dissociation

MAN Mei-Ling, GU Jia-Fang, LI Lu, LIN Hua-Xiang, LI Yi, CHEN Wen-Kai. Adsorption and Decomposition of N₂O on Cu/t-ZrO₂(101) Surfaces[J]. Chinese Journal of Catalysis, 2012, 33(11): 1850-1856.

×
share this article

Add to citation manager EndNote|Ris|BibTeX

URL: https://www.cjcatal.com/EN/10.3724/SP.J.1088.2012.20458

https://www.cjcatal.com/EN/Y2012/V33/I11/1850

References

1 Thiemens M H, Trogler W C. Science, 1991, 251: 932
2 Kapteijn F, Rodriguez-Mirasol J, Moulijn J A. Appl Catal B, 1996, 9: 25
3 Dickinson R E, Cicerone R J. Nature, 1986, 319: 109
4 Arai N. J Inst Energy, 1994, 67: 61
5 Satsuma A, Maeshima H, Watanabe K, Hattori T. Energy Convers Manage, 2001, 42: 1997
6 Perez-Ramirez J. Appl Catal B, 2007, 70: 31
7 Russo N, Mescia D, Fino D, Saracco G, Specchia V. Ind Eng Chem Res, 2007, 46: 4226
8 Martinez A, Goursot A, Coq B, Delahay G. J Phys Chem B, 2004, 108: 8823
9 Shimizu A, Tanaka K, Fujimori M. Chemosphere-Global Change Science, 2000, 2: 425
10 Centi G, Generali P, dall'Olio L, Perathoner S, Rak Z. Ind Eng Chem Res, 2000, 39: 131
11 Wójtowicz M A, Miknis F P, Grimes R W, Smith W W, Se-rio M A. J Hazard Mater, 2000, 74: 81
12 Shen Q, Li L D, Li J J, Tian H, Hao Z P. J Hazard Mater, 2009, 163: 1332
13 Asano K, Ohnishi C, Iwamoto S, Shioya Y, Inoue M. Appl Catal B, 2008, 78: 242
14 Ito T, Wang J X, Lin C H, Lunsford J H. J Am Chem Soc, 1985, 107: 5062
15 Russo N, Mescia D, Fino D, Saracco G, Specchia V. Ind Eng Chem Res, 2007, 46: 4226
16 Nakamura M, Mitsuhashi H, Takezawa N. J Catal, 1992, 138: 686
17 Nakamura M, Fujita S, Takezawa N. Catal Lett, 1992, 14: 315
18 Yamamoto H, Chu H Y, Xu M T, Shi C L, Lunsford J H. J Catal, 1993, 142: 325
19 Hutchings G J, Scurrell M S, Woodhouse J R. Chem Soc Rev, 1989, 18: 251
20 Heyden A, Peters B, Bell A T, Keil F J. J Phys Chem B, 2005, 109: 1857
21 Nakamura M, Yanagibashi H, Mitsuhashi H, Takezawa N. Bull Chem Soc Jpn, 1993, 66: 2467
22 Li Y J, Armor J N. Appl Catal B, 1992, 1: L21
23 Ma Z Y, Yang C, Wei W, Li W H, Sun Y H. J Mol Catal A, 2005, 227: 119
24 Centi G, Cerrato G, D'Angelo S, Finardi U, Giamello E, Morterra C, Perathoner S. Catal Today, 1996, 27: 265
25 Sun Y H, Sermon P A. J Chem Soc, Chem Commun, 1993: 1242
26 Bianchi D, Chafik T, Khalfallah M, Teichner S J. J Appl Catal A, 1994, 112: 219
27 Ma Z Y, Xu R, Yang C, Dong Q N, Wei W, Sun Y H. Stud Surf Sci Catal, 2004, 147: 625
28 Saito M, Murata K. Catal Surv Asia, 2004, 8: 285
29 Ko J B, Bae C M, Jung Y S, Kim D H. Catal Lett, 2005, 105: 157
30 Ma Z Y, Yang C, Wei W, Li W H, Sun Y H. J Mol Catal A, 2005, 231: 75
31 Fellah M F, Pidko E A, van Santen R A, Onal I. J Phys Chem C, 2011, 115: 9668
32 Orita H, Kubo T, Matsushima T, Kokalj A. J Phys Chem C, 2010, 114: 21444
33 Stelmachowski P, Zasada F, Piskorz W, Kotarba A, Paul J-F, Sojka Z. Catal Today, 2008, 137: 423
34 Zhang B, Lu Y A, He H, Wang J G, Zhang C B, Yu Y B, Xue L. J Environ Sci, 2011, 23: 681
35 Manzhos S, Yamashita K. Surf Sci, 2010, 604: 555
36 Lü Y A, Zhuang G L, Wang J G, Jia Y B, Xie Q. Phys Chem Chem Phys, 2011, 13: 12472
37 Hofmann A, Clark S J, Oppel M, Hahndorfk I. Phys Chem Chem Phys, 2002, 4: 3500
38 曾庆松, 陈文凯, 戴文新, 章永凡, 李奕, 郭欣. 催化学报 (Zeng Q S, Chen W K, Dai W X, Zhang Y F, Li Y, Guo X. Chin J Catal), 2010, 31: 423
39 杜玉栋, 郭欣, 陈文凯, 李奕, 章永凡. 催化学报 (Du Y D, Guo X, Chen W K, Li Y, Zhang Y F. Chin J Catal), 2011, 32: 1046
40 Du Y D, Chen W K, Zhang Y F, Guo X. J Nat Gas Chem, 2011, 20: 60
41 Delly B. J Chem Phys, 1990, 92: 508
42 Delly B. J Chem Phys, 2000, 113: 7756
43 Delly B. J Phys Chem, 1996, 100: 6107
44 Perdew J P, Wang Y. Phys Rev B, 1992, 45: 13244
45 Lide D R. CRC Handbook of Chemistry and Physics. 81st Ed. Boca Raton: CRC Press, 2003. 9
46 Fellah M F, van Santen R A, Onal I. J Phys Chem C, 2009, 113: 15307
47 Walter E J, Lewis S P, Rappe A M. Surf Sci, 2001, 495: 44
48 Tang Q L, Liu Z P. J Phys Chem C, 2010, 114: 8423
49 Yang Y L, Chen W K, Guo X, Li Y, Zhang Y F. Chin J Struct Chem, 2010, 29: 1021
50 Wu S Y, Su C H, Chang J G, Chen H T, Hou C H, Chen H L. Comput Mater Sci, 2011, 50: 3311
51 Sun B Z, Chen W K, Wang X, Lu C H. Appl Surf Sci, 2007, 253: 7501
52 Herzberg G. Infrared and Raman Spectra and Molecular Structure. Vol. 2. New York: D. Van Nostrand Company, Inc, 1945
53 Plíva J. J Mol Spectrosc, 1964, 12: 360
54 Ohno Y, Kimura K, Bi M, Matsushima T. J Chem Phys, 1999, 110: 8221

[1]	Jin-Nian Hu, Ling-Chan Tian, Haiyan Wang, Yang Meng, Jin-Xia Liang, Chun Zhu, Jun Li. Theoretical screening of single-atom electrocatalysts of MXene-supported 3d-metals for efficient nitrogen reduction [J]. Chinese Journal of Catalysis, 2023, 52(9): 252-262.
[2]	Hui Gao, Gong Zhang, Dongfang Cheng, Yongtao Wang, Jing Zhao, Xiaozhi Li, Xiaowei Du, Zhi-Jian Zhao, Tuo Wang, Peng Zhang, Jinlong Gong. Steering electrochemical carbon dioxide reduction to alcohol production on Cu step sites [J]. Chinese Journal of Catalysis, 2023, 52(9): 187-195.
[3]	Shuanglong Zhou, Liang Zhao, Zheng Lv, Yu Dai, Qi Zhang, Jianping Lai, Lei Wang. The nature of local oxygen radical boosts electrocatalytic ethanol to selectively generate CO₂ [J]. Chinese Journal of Catalysis, 2023, 52(9): 154-163.
[4]	Lu Cheng, Xuning Chen, P. Hu, Xiao-Ming Cao. Advantages and limitations of hydrogen peroxide for direct oxidation of methane to methanol at mono-copper active sites in Cu-exchanged zeolites [J]. Chinese Journal of Catalysis, 2023, 51(8): 135-144.
[5]	Zhaochun Liu, Xue Zong, Dionisios G. Vlachos, Ivo A. W. Filot, Emiel J. M. Hensen. A computational study of electrochemical CO₂ reduction to formic acid on metal-doped SnO₂ [J]. Chinese Journal of Catalysis, 2023, 50(7): 249-259.
[6]	Liyuan Gong, Ying Wang, Jie Liu, Xian Wang, Yang Li, Shuai Hou, Zhijian Wu, Zhao Jin, Changpeng Liu, Wei Xing, Junjie Ge. Reshaping the coordination and electronic structure of single atom sites on the right branch of ORR volcano plot [J]. Chinese Journal of Catalysis, 2023, 50(7): 352-360.
[7]	Shipeng Geng, Liming Chen, Haixin Chen, Yi Wang, Zhao-Bin Ding, Dandan Cai, Shuqin Song. Revealing the electrocatalytic mechanism of layered crystalline CoMoO₄ for water splitting: A theoretical study from facet selecting to active site engineering [J]. Chinese Journal of Catalysis, 2023, 50(7): 334-342.
[8]	Na Zhou, Jiazhi Wang, Ning Zhang, Zhi Wang, Hengguo Wang, Gang Huang, Di Bao, Haixia Zhong, Xinbo Zhang. Defect-rich Cu@CuTCNQ composites for enhanced electrocatalytic nitrate reduction to ammonia [J]. Chinese Journal of Catalysis, 2023, 50(7): 324-333.
[9]	Bin Chen, Ya-Fei Jiang, Hai Xiao, Jun Li. Bimetallic single-cluster catalysts anchored on graphdiyne for alkaline hydrogen evolution reaction [J]. Chinese Journal of Catalysis, 2023, 50(7): 306-313.
[10]	Zizi Li, Jia-Wei Wang, Yanjun Huang, Gangfeng Ouyang. Enhancing CO₂ photoreduction via the perfluorination of Co(II) phthalocyanine catalysts in a noble-metal-free system [J]. Chinese Journal of Catalysis, 2023, 49(6): 160-167.
[11]	Xianquan Li, Jifeng Pang, Yujia Zhao, Pengfei Wu, Wenguang Yu, Peifang Yan, Yang Su, Mingyuan Zheng. Ethanol dehydrogenation to acetaldehyde over a Cu^δ⁺-based Cu-MFI catalyst [J]. Chinese Journal of Catalysis, 2023, 49(6): 91-101.
[12]	Run Jiang, Zelong Qiao, Haoxiang Xu, Dapeng Cao. Defect engineering of Fe-N-C single-atom catalysts for oxygen reduction reaction [J]. Chinese Journal of Catalysis, 2023, 48(5): 224-234.
[13]	Zheng-Qing Huang, Shu-Yue He, Tao Ban, Xin Gao, Yun-Hua Xu, Chun-Ran Chang. Mechanistic and microkinetic study of nonoxidative coupling of methane on Pt-Cu alloy catalysts: From single-atom sites to single-cluster sites [J]. Chinese Journal of Catalysis, 2023, 48(5): 90-100.
[14]	Huijuan Jing, Jun Long, Huan Li, Xiaoyan Fu, Jianping Xiao. Computational insights on potential dependence of electrocatalytic synthesis of ammonia from nitrate [J]. Chinese Journal of Catalysis, 2023, 48(5): 205-213.
[15]	Zhiyue Zhao, Zhiwei Jiang, Yizhe Huang, Mebrouka Boubeche, Valentina G. Matveeva, Hector F. Garces, Huixia Luo, Kai Yan. Facile synthesis of CoSi alloy catalysts with rich vacancies for base- and solvent-free aerobic oxidation of aromatic alcohols [J]. Chinese Journal of Catalysis, 2023, 48(5): 175-184.

Adsorption and Decomposition of N₂O on Cu/t-ZrO₂(101) Surfaces

PDF (PC)

Knowledge

Abstract

Cite this article

share this article

share this article

References

Related Articles 15

Recommended Articles

Metrics