Chemistry - An Asian Journal
10.1002/asia.201800596
FULL PAPER
fixed in their bulk positions. The vacuum thickness between slabs is
taken as 20 Å. The convergence tolerance of energy, maximum force,
and maximum displacement for geometry optimization are 2×10−5 Ha,
[21] M. Makosch, W. I. Lin, V. Bumbálek, J. Sá, J. W. Medlin, K.
Hungerbuhler, J. A. V. Bokhoven, ACS Catal. 2012, 2, 2079-2081.
[22] A. B. Dongil, L. Pastor-Pérez, J. L. G. Fierro, N. Escalona, A.
Sepúlveda-Escribano, Catal. Commun. 2016, 75, 55-59.
[23] F. Cárdenas-lizana, C. Berguerand, I. Yuranov, L. Kiwi-Minsker, J.
Catal. 2013, 301, 103-111.
0.004 Ha/Å, 0.005 Å, respectively. The adsorption energies, Eads, are
calculated by following:
Eads = Eadsorbate + surface – (Eadsorbate + Esurface)
Here, Eadsorbate + surface, Eadsorbate, and Esurface represent the total energy of
surface covered with adsorbates, the energy of adsorbate, and the
energy of clean surface, respectively. With this definition, a negative
value of Eads means a release of energy or a stable adsorption mode
on the surface.
[24] D. P. He, X. P. Jiao, P. Jiang, J. Wang, B. Q. Xu, Green Chem. 2012,
14, 111-116.
[25] X. Li, X. X. Wang, M. C. Liu, H. Y. Liu, Q. Chen, Y. D. Yin, M. S. Jin,
Nano Res, 2018, 11, 780-790.
[26] N. Wang, Q. M. Sun, R. S. Bai, X. Li, G. Q. Guo, J. H. Yu, J. Am.
Chem. Soc. 2016, 138, 7480-7487.
[
27] S. W. Li, A. Tuel, J. L. Rousset, F. Morfin, M. Aouine, L. Burel, F.
Meunier, D. Farrusseng, ChemNanoMat 2016, 2, 534-539.
28] L. C. Liu, U. Díaz, R. Arenal, G. Agostini, P. Concepción, A. Corma,
Nat. Mater. 2017, 16, 132-138.
Acknowledgements
[
This work was supported by the state key laboratory of catalytic
materials and reaction engineering (RIPP, SINOPEC), and the
National Natural Science Foundation of China (21706204). All
calculations were performed with the Material Studios (MS)
[29] M. Moliner, J. E. Gabay, C. E. Kliewer, R. T. Carr, J. Guzman, G. L.
Casty, P. Serna, A. Corma, J. Am. Chem. Soc. 2016, 138, 15743-
15750.
[
[
30] J. Zhang, L. Wang, L. F. Zhu, Q. M. Wu, C. Y. Chen, X. Wang, Y. Y. Ji,
X, J. Meng, F. S. Xiao, ChemsusChem 2015, 8, 2867-2871.
2016, a software developed by Biovio company.
31] J. Mielby, J. O. AbildstrØm, F. Wang, T. Kasama, C. Weidenthaler, S.
Kegnoes, Angew. Chem. 2014, 126, 12721-12724.
Conflict of interest
[32] A. B. Laursen, K. T. HØjhlot, L. F. Lundegaard, S. B. Simonsen, S.
Helveg, F. Schüth, M. Paul, J. D. Grunwaldt, S. Kagnoes, C. H.
Christensen, K. Egeblad, Angew. Chem. Int. Ed. 2010, 49, 3504-3507.
The authors declare no conflict of interest.
[
[
[
[
[
33] Q. T. Wang, W. W. Han, J. H. Lyu, Q. F. Zhang, L. L. Guo, X. N. Li,
Catal. Sci. Technol. 2017, 7, 6140-6150.
Keywords: zeolite encapsulation • Pt nanoparticle • selectivity •
substituted nitroarenes • hydrogenation
34] L. Wang, J. Zhang, X. F. Yi, A. M. Zhang, F. Deng, C. Y. Chen, Y. Y. Ji,
F. J. Liu, X. J. Meng, F. S. Xiao, ACS Catal. 2015, 5, 2727-2734.
35] C. T. Wang, L. Wang, J. Zhang, H. Wang, J. P. Lewis, F. S. Xiao, J.
Am. Chem. Soc. 2016, 138, 7880-7883.
[
[
1]
2]
A. Corma, P. Serna, Science 2006, 313, 332-334.
Y. Okazaki, K. Yamashita, H. Ishii, M. Sudo, M. Tsuchitani, J.Appl.
Toxicol. 2003, 23, 315-322.
36] J. Gu, Z. Y. Zhang, L. P. Ding, K. W. Huang, N. H. Xue, L. M. Peng, X.
F. Guo, W. P. Ding, Catal. Commun. 2017, 97, 98-101.
37] A. Philippaerts, S. Paulussen, A. Breesch, S. Turner, O. I. Lebedev, G.
U. Tendeloo, B. Sels, P. Jacobs, Angew. Chem. Int. Ed. 2011, 50,
[
[
3]
4]
R. S. Dowing, P. J. Kunkeler, H. Van Bekkum, Catal. Today 1997, 37,
121-136.
3
947-3949.
38] P. Gallezot, A. Giroir-Fendler, D. Richard, Catal. Lett. 1990, 5, 169-
74.
Y. Motoyama, M. Taguchi, N. Desmira, S. H. Yoon, I. Mochida, H.
Nagashima, Chem. Asia. J. 2014, 9, 71-74.
[
[
1
[
[
[
[
[
5]
6]
7]
8]
9]
A. J. Béchamp, Ann. Chim. Phys. 1854, 42, 186-196.
C. S. Hamilton, J. F. Morgan, Org. React. 1944, 2, 428-431.
J. Werner, Ind. Eng. Chem. 1948, 40, 1574-1583.
39] L. Wang, G. X. Wang, J. Zhang, C. Q. Bian, X. J. Meng, F. S. Xiao,
Nat. Commun. 2017, 8, 15240-15247.
[
[
40] D. Farrusseng, A. Tuel, New J. Chem. 2016, 40, 3933-3949.
41] J. Gu, Z. Y. Zhang, P. Hu, L. P. Ding, N. H. Xue, L. M. Peng, X. F. Guo,
M. Lin, W. P. Ding, ACS Catal. 2015, 5, 6893-6901.
M. Stratakis, H. Garcia, Chem. Rev. 2012, 112, 4469-4506.
F. Cárdenas-Lizana, S. Gómez-Quero, A. Hugon, L. Delannoy, C.
Louis, M. A. Keane, J. Catal. 2009, 262, 235-243.
[
[
[
42] J. Zhang, L. Zhang, Y. Shao, Y. Q. Wang, B. C. Gates, F. S. Xiao,
Angew. Chem .Int. Ed. 2017, 56, 9747-9751.
[
[
[
[
[
10] Q. Xu, X. M. Liu, J. R. Chen, R. X. Li, X. J. Li, J. Mol. Catal. A Chem.
006, 260, 299-305.
11] M. H. Liang, X. D. Wang, H. Q. Liu, H. C. Liu, Y, Wang, J. Catal. 2008,
55, 335-342.
12] M. Tamura, K. Kon, A. Satsuma, K. I. Shimizu, ACS Catal. 2012, 2,
904-1909.
2
43] S. Goel, Z. J. Wu, S. I. Zone, E. Iglesia, J. Am. Chem. Soc. 2012, 134,
1
7688-17695.
44] S. Goel, S. I. Zone, E. Iglesia, J. Am. Chem. Soc. 2014, 136, 15280-
5290.
2
1
1
[
[
45] T. Otto, S. I. Zone, E. Iglesia, J. Catal. 2016, 339, 195-208.
13] P. P. Zhang, Y. B. Ho, Q. J. Zhang, C. Zhou, H. B. Ho, X. J. Zhang, L.
Chen, B. Eichhorn, S. H. Zhou, ACS Catal. 2015, 5, 1335-1343.
46] M. Choi, Z. J. Wu, E. Iglesia, J. Am. Chem. Soc. 2010, 132, 9129-
9137.
14] H. S. Wei, X. Y. Liu, A. Q. Wang, L. L. Zhang, B. T. Qiao, X. F. Yang,
Y. Q. Huang, S. Miao, J. Y. Liu, T. Zhang, Nat. Commun. 2014, 5,
[
[
[
47] Z. J. Wu, S. Goel, M. Choi, E. Iglesia, J. Catal. 2014, 311, 458-468.
48] B. Coq, A. Tijani, F. Figuéras, J. Mol. Catal. 1991, 68, 331-345.
49] M. Boronat, P. Concepción, A. Corma, S. González, F. Illas, P. Serna,
J. Am. Chem. Soc. 2007, 129, 16230-16237.
5634-5641.
[
15] S. Kataoka, Y. Takeuchi, A. Harada, T. Takagi, Y. Takenaka, N.
Fukaya, H. Yasuda, T. Ohmori, A. Endo, Appl. Catal. A 2012, 427-428,
[
50] F. Cárdenas-Lizana, Y. F. Hao, M. Crespo-Quesada, I. Yuranov, X. D.
Wang, M. A. Keana, L. kiwi-Minsker, ACS Catal. 2013, 3, 1386-1396.
51] H. Li, Q. F. Zhao, H. X. Li, J. Mol. Catal. A: Chem. 2008, 285, 29-35.
52] T. Yoneda, T. Takido, K. Konuma, J. Mol. Catal. A: Chem. 2007, 265,
1
19-124.
16] M. Tamura, N. Yuasa, Y. Nakagawa, K. Tomishige, Chem. Commun.
017, 53, 3377-3380.
[
[
[
[
2
17] R. V. Jagadeesh, A. E. Surkus, H. Junge, M. M. Pohl, J. Radnik, J.
8
0-89.
53] T. Yoneda, T. Takido, K. Konuma, Appl. Catal. B: Environ. 2008, 84,
67-677.
Rabeah, H. Huan, V. Schünemann, A. Brückner, M. Beller, Science
[
[
[
2013, 342, 1073-1076.
6
[
[
18] T. Schwob, R. Kempe, Angew. Chem. Int. Ed. 2016, 55, 15175-15179.
19] A. Shukla, R. K. Singha, T. Sasaki, R. Bal, Green Chem. 2015, 17,
54] L. C. Bai, S. M. Zhang, Q. Chen, C. B. Gao, ACS Appl. Mater.
Interface. 2017, 9, 9710-9717.
785-790.
55] L. C. Bai, X. Wang, Q. Chen, Y. F. Ye, H. Q. Zheng, J. H. Guo, Y. D.
Yin, C. B. Gao, Angew Chem. Int. Ed. 2016, 55, 15655-15651.
[
20] S. Zhang, C. R. Chang, Z. Q. Huang, J. Li, Z. M. Wu, Y. Y. Ma, Z. Y.
Zhang, Y. Wang, Y. Q. Qu, J. Am. Chem. Soc. 2016, 138, 2629-2637.
For internal use, please do not delete. Submitted_Manuscript
This article is protected by copyright. All rights reserved.