Single-doped charged gold cluster with highly selective catalytic activity for the reduction of SO2 by CO: First-principles study

doi:10.1088/1674-1056/ab4cdd

中国物理B ›› 2019, Vol. 28 ›› Issue (11): 113101-113101.doi: 10.1088/1674-1056/ab4cdd

• ATOMIC AND MOLECULAR PHYSICS • 上一篇下一篇

Single-doped charged gold cluster with highly selective catalytic activity for the reduction of SO₂ by CO: First-principles study

Yan-Ling Hu(胡燕玲), Hao-Ran Zhu(祝浩然), Shi-Hao Wei(韦世豪)

Department of Microelectronic Science and Engineering, School of Physical Science and Technology, Ningbo University, Ningbo 315211, China

收稿日期:2019-09-17 修回日期:2019-10-03 出版日期:2019-11-05 发布日期:2019-11-05
通讯作者: Shi-Hao Wei E-mail:weishihao@nbu.edu.cn
基金资助:
Project supported by the National Natural Science Foundation of China (Grant No. 11375091), the Natural Science Foundation of Zhejiang, China (Grant No. LY18A040003), the Natural Science Foundation of Ningbo, China (Grant No. 2018A610220), and the K.C. Wong Magna Fund in Ningbo University, China. The computation was performed in the Supercomputer Center of NBU.

Single-doped charged gold cluster with highly selective catalytic activity for the reduction of SO₂ by CO: First-principles study

Yan-Ling Hu(胡燕玲), Hao-Ran Zhu(祝浩然), Shi-Hao Wei(韦世豪)

Department of Microelectronic Science and Engineering, School of Physical Science and Technology, Ningbo University, Ningbo 315211, China

Received:2019-09-17 Revised:2019-10-03 Online:2019-11-05 Published:2019-11-05
Contact: Shi-Hao Wei E-mail:weishihao@nbu.edu.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant No. 11375091), the Natural Science Foundation of Zhejiang, China (Grant No. LY18A040003), the Natural Science Foundation of Ningbo, China (Grant No. 2018A610220), and the K.C. Wong Magna Fund in Ningbo University, China. The computation was performed in the Supercomputer Center of NBU.

摘要/Abstract

摘要： It is important for environmental protection to search for catalysts with excellent performance and cost-effective to reduce SO₂ by CO. In this work, using first-principles calculation, we have studied the catalytic performance of Au₅Mⁿ (M=Ni, Pd, Pt, Cu, Ag, Au; n=1, 0, -1) clusters, and showed that, by giving a negative charge to the Au₅M (M=Cu, Ag, Au, Pd) clusters, we could improve the selectivity of SO₂ and avoid effectively catalyst CO poisoning simultaneously. At the same time, the catalytic reaction rate for the reduction of SO₂ by CO with Au₅M^- (M=Cu, Ag, Au, Pd) clusters is greatly improved when the Au₅M clusters are charged. These advantages can be well explained by the charge transfer between the clusters and adsorbed molecules, which means that we can effectively control the performance of the catalyst. The equilibrium structures of Au₅Mⁿ (M=Ni, Pd, Pt, Cu, Ag, Au; n=1, 0, -1) clusters without or with adsorbed SO₂ or CO molecule are also discussed, and the most stable geometrical structures of Au₅Mⁿ-ML (ML=SO₂, CO, SO, and COS) can be explained very well by the match of orbitals symmetry and density of electron cloud through their frontier molecular orbitals. Considering the catalyst cost (Cu is much cheaper than Ag and Au), selectivity of SO₂, and effectively avoiding the catalyst CO poisoning, we propose that Au₅Cu^- is an ideal catalyst for getting rid of SO₂ and CO simultaneously.

关键词: bimetallic clusters, catalyst, first-principles, electronic structure

Abstract: It is important for environmental protection to search for catalysts with excellent performance and cost-effective to reduce SO₂ by CO. In this work, using first-principles calculation, we have studied the catalytic performance of Au₅Mⁿ (M=Ni, Pd, Pt, Cu, Ag, Au; n=1, 0, -1) clusters, and showed that, by giving a negative charge to the Au₅M (M=Cu, Ag, Au, Pd) clusters, we could improve the selectivity of SO₂ and avoid effectively catalyst CO poisoning simultaneously. At the same time, the catalytic reaction rate for the reduction of SO₂ by CO with Au₅M^- (M=Cu, Ag, Au, Pd) clusters is greatly improved when the Au₅M clusters are charged. These advantages can be well explained by the charge transfer between the clusters and adsorbed molecules, which means that we can effectively control the performance of the catalyst. The equilibrium structures of Au₅Mⁿ (M=Ni, Pd, Pt, Cu, Ag, Au; n=1, 0, -1) clusters without or with adsorbed SO₂ or CO molecule are also discussed, and the most stable geometrical structures of Au₅Mⁿ-ML (ML=SO₂, CO, SO, and COS) can be explained very well by the match of orbitals symmetry and density of electron cloud through their frontier molecular orbitals. Considering the catalyst cost (Cu is much cheaper than Ag and Au), selectivity of SO₂, and effectively avoiding the catalyst CO poisoning, we propose that Au₅Cu^- is an ideal catalyst for getting rid of SO₂ and CO simultaneously.

Key words: bimetallic clusters, catalyst, first-principles, electronic structure

中图分类号:

31.15.Ar

36.40.Cg (Electronic and magnetic properties of clusters) 73.22.-f (Electronic structure of nanoscale materials and related systems)

胡燕玲, 祝浩然, 韦世豪. Single-doped charged gold cluster with highly selective catalytic activity for the reduction of SO₂ by CO: First-principles study[J]. 中国物理B, 2019, 28(11): 113101-113101.

Yan-Ling Hu(胡燕玲), Hao-Ran Zhu(祝浩然), Shi-Hao Wei(韦世豪). Single-doped charged gold cluster with highly selective catalytic activity for the reduction of SO₂ by CO: First-principles study[J]. Chin. Phys. B, 2019, 28(11): 113101-113101.

参考文献 58

[36]	Tsunoyama H, Sakurai H, Negishi Y and Tsukuda T 2005 J. Am. Chem. Soc. 127 9374 doi: 10.1021/ja052161e
[1]	Kennes C and Veiga M C 2001 Fundamentals of Air Pollution (Vol. 4) (Dordrecht:Springer) pp. 3-15
[37]	Liu H, Liu Y, Li Y, Tang Z and Jiang H 2010 J. Phys. Chem. C 114 13362
[2]	Bao H, Yu S and Tong D Q 2010 Nature 465 909 doi: 10.1038/nature09100
[38]	Reina M and Martínez A 2018 Comput. Theor. Chem. 1130 15 doi: 10.1016/j.comptc.2018.03.004
[3]	Li Y R and Gibson J M 2014 Environ. Sci.Technol. 48 10019 doi: 10.1021/es501358a
[39]	Okumura M, Kitagawa Y, Haruta M and Yamaguchi K 2005 Appl. Catal. A General 291 37 doi: 10.1016/j.apcata.2005.02.042
[4]	Chiang T Y, Yuan T H, Shie R H, Chen C F and Chan C C 2016 Environ. Int. 96 1 doi: 10.1016/j.envint.2016.08.009
[40]	Wang Z Y, Zhang T L, Li Q H, Xue Q and Wang R 2016 Comput. Theor. Chem. 1085 75 doi: 10.1016/j.comptc.2016.04.001
[5]	Ishiguro A, Nakajima T, Iwata T, Fujita M, Minato T, Kiyotaki F and Matsui Y 2002 Chem. Eur. J. 8 3260 doi: 10.1002/1521-3765(20020715)8:14<3260::AID-CHEM3260>3.0.CO;2-C
[41]	Suggs K, Kiros F, Tesfamichael A, Felfli Z 2015 J. Phys:Conference Series 635 052018 doi: 10.1088/1742-6596/635/5/052018
[6]	Paik S C, Kim H and Chung J S 1997 Catal. Today 38 193 doi: 10.1016/S0920-5861(97)00067-9
[42]	Zhang H X, Hu C H, Wang D H, Zhong Y, Zhou H Y, and Rao G H 2018 Chin. Phys. B 27 083601 doi: 10.1088/1674-1056/27/8/083601
[7]	Liu W, Sarofim A F and Flytzani-Stephanopoulos M 1994 Appl. Catal. B:Environ. 4 167 doi: 10.1016/0926-3373(94)00019-0
[43]	Wang H Q, Kuang X Y and Li H F 2010 Phys. Chem. Chem. Phys. 12 5156 doi: 10.1039/b923003c
[8]	Zhu T, Kundakovic L, Dreher A and Flytzani-Stephanopoulos M 1999 Catal. Today 50 381 doi: 10.1016/S0920-5861(98)00517-3
[44]	Zhang M, He L M, Zhao L X, Feng X J and Luo Y H 2009 J. Phys. Chem. C 113 6491 doi: 10.1021/jp811103u
[9]	Sarlis J and Berk D 1988 Ind. Eng. Chem. Res. 27 1951 doi: 10.1021/ie00082a033
[45]	Guo J J, Wei C F, Yang J X and Die D 2010 Chin. Phys. B 19 113601 doi: 10.1088/1674-1056/19/11/113601
[10]	Humeres E, Peruch M G B, Moreira R F P M and Schreiner W 2003 J. Phys. Org. Chem. 16 824 doi: 10.1002/poc.673
[46]	Zhang M, Feng X J, Zhao L X, He L M and Luo Y H 2010 Chin. Phys. B 19 043103 doi: 10.1088/1674-1056/19/4/043103
[11]	Wang X, Wang A, Wang X and Zhang T 2007 Energy Fuels 21 867 doi: 10.1021/ef0605091
[47]	Delley B 1990 J. Chem. Phys. 92 508 doi: 10.1063/1.458452
[12]	Wang X, Wang A, Li N, Wang X, Liu Z and Zhang T 2006 Ind. Eng. Chem. Res. 45 4582 doi: 10.1021/ie0600947
[48]	Delley B 2000 J. Chem. Phys. 113 7756 doi: 10.1063/1.1316015
[13]	Gao G P, Wei S H and Duan X M 2012 J. Phys. Chem. C 116 24930 doi: 10.1021/jp306620b
[49]	Hammer B 1999 Phys. Rev. B 59 7413 doi: 10.1103/PhysRevB.59.7413
[14]	Lau N T, Fang M, Chan C K 2007 J. Catal. 245 301 doi: 10.1016/j.jcat.2006.10.025
[50]	Yuan D W, Wang Y and Zeng Z 2005 J. Chem. Phys. 122 114310 doi: 10.1063/1.1862239
[15]	Liu W, Sarofim A F and Flytzani-Stephanopoulos M 1994 Appl. Catal. B:Environ. 4 167 doi: 10.1016/0926-3373(94)00019-0
[51]	Lu J, Wei S H, Zhang Y Y, Hua D Y and Duan X M 2016 Comput. Theor. Chem. 1090 157 doi: 10.1016/j.comptc.2016.06.009
[16]	Lemons R A 1990 J. Power Sources 29 251 doi: 10.1016/0378-7753(90)80024-8
[52]	Zhao G F and Zeng Z 2006 J. Chem. Phys. 125 014303 doi: 10.1063/1.2210470
[17]	Hammer B and Norskov J K 1995 Nature 376 238 doi: 10.1038/376238a0
[53]	Guo J J, Yang J X and Die D 2009 J. Mol. Struct. ThEOCHEM 896 1 doi: 10.1016/j.theochem.2008.10.033
[18]	Haruta M, Kobayashi T, Sano H and Yamada N 1987 Chem. Lett. 16 405 doi: 10.1246/cl.1987.405
[54]	Guo J J, Shi J, Yang J X and Die D 2007 Physica B 393 363 doi: 10.1016/j.physb.2007.01.025
[19]	Tsubota S, Cunningham D A H, Bando Y and Haruta M 1995 Stud. Surf. Sci. Catal. 91 227 doi: 10.1016/S0167-2991(06)81759-3
[55]	Häkkinen H, Yoon B, Landman U, Li X, Zhai H J and Wang L S 2003 J. Phys. Chem. A 107 6168 doi: 10.1021/jp035437i
[20]	Haruta M 1997 Catal. Today 36 153 doi: 10.1016/S0920-5861(96)00208-8
[56]	Lu P, Kuang X Y, Mao A J, Wang Z H and Zhao Y R 2011 Mol. Phys. 109 2057 doi: 10.1080/00268976.2011.609147
[21]	Haruta M 1997 Catal. Surv. Asia 1 61 doi: 10.1023/A:1019068728295
[57]	Guo J J, Yang J X and Xu S L 2008 J. Atom. Mol. Phys. 4 17
[22]	Haruta M 2003 Chem. Record 3 75 doi: 10.1002/tcr.10053
[58]	Bligaard T, Norskov J K, Dahl S, Matthiesen J, Christensen C H and Sehested J 2004 J. Catal. 224 206 doi: 10.1016/j.jcat.2004.02.034
[23]	Valden M, Lai X and Goodman D W 1998 Science 281 1647 doi: 10.1126/science.281.5383.1647
[24]	Chen S, Luo L, Jiang Z and Huang W 2015 ACS Catalysis 5 1653 doi: 10.1021/cs502067x
[25]	Zhang J, Liu J, Xi L, Yu Y, Chen N, Sun S, Wang W, M.Lange K and Zhang B 2018 J. Am. Chem. Soc. 140 3876 doi: 10.1021/jacs.8b00752
[26]	Wang L, Guan E, Zhang J, Yang J, Zhu Y, Han Y, Yang M, Cen C, Fu G, C.Gates B and Xiao F 2018 Nat. Commun. 9 1362 doi: 10.1038/s41467-018-03810-y
[27]	Martirez J. M. P and Carter E. A 2016 ACS Nano 10 2940 doi: 10.1021/acsnano.6b00085
[28]	Ma J, Gong H, Zhang T, Yu H, Zhang R, Liu Z, Yang G, Sun H, Tang S and Qiu Y 2019 Appl. Sur. Sci. 488 1 doi: 10.1016/j.apsusc.2019.03.187
[29]	Liu X, Wang A, Li L, Zhang T, Mou C Y and Lee J F 2011 J. Catal. 278 288 doi: 10.1016/j.jcat.2010.12.016
[30]	Zhang L, Kim H Y and Henkelman G 2013 J. Phys. Chem. Lett. 4 2943 doi: 10.1021/jz401524d
[31]	Roldán A, González Gonzalez S, Ricart J M and Illas F 2009 Chem. Phys. Chem. 10 348 doi: 10.1002/cphc.200800702
[32]	Lyalin A and Taketsugu T 2010 J. Phys. Chem. Lett. 1 1752 doi: 10.1021/jz100503j
[33]	Shekhar M, Wang J, Lee W S, Williams W D, Kim S M, Stach E A, Miller J T, Delgass W N, Ribeiro F H 2012 J. Am. Chem. Soc. 134 4700 doi: 10.1021/ja210083d
[34]	Yao S, Zhang X, Zhou W, Gao R, Xu W, Ye Y, Lin L, Wen X, Liu P and Chen B 2017 Science 357 389 doi: 10.1126/science.aah4321
[35]	Prati L and Rossi M 1998 J. Catal. 176 552 doi: 10.1006/jcat.1998.2078
[36]	Tsunoyama H, Sakurai H, Negishi Y and Tsukuda T 2005 J. Am. Chem. Soc. 127 9374 doi: 10.1021/ja052161e
[37]	Liu H, Liu Y, Li Y, Tang Z and Jiang H 2010 J. Phys. Chem. C 114 13362
[38]	Reina M and Martínez A 2018 Comput. Theor. Chem. 1130 15 doi: 10.1016/j.comptc.2018.03.004
[39]	Okumura M, Kitagawa Y, Haruta M and Yamaguchi K 2005 Appl. Catal. A General 291 37 doi: 10.1016/j.apcata.2005.02.042
[40]	Wang Z Y, Zhang T L, Li Q H, Xue Q and Wang R 2016 Comput. Theor. Chem. 1085 75 doi: 10.1016/j.comptc.2016.04.001
[41]	Suggs K, Kiros F, Tesfamichael A, Felfli Z 2015 J. Phys:Conference Series 635 052018 doi: 10.1088/1742-6596/635/5/052018
[42]	Zhang H X, Hu C H, Wang D H, Zhong Y, Zhou H Y, and Rao G H 2018 Chin. Phys. B 27 083601 doi: 10.1088/1674-1056/27/8/083601
[43]	Wang H Q, Kuang X Y and Li H F 2010 Phys. Chem. Chem. Phys. 12 5156 doi: 10.1039/b923003c
[44]	Zhang M, He L M, Zhao L X, Feng X J and Luo Y H 2009 J. Phys. Chem. C 113 6491 doi: 10.1021/jp811103u
[45]	Guo J J, Wei C F, Yang J X and Die D 2010 Chin. Phys. B 19 113601 doi: 10.1088/1674-1056/19/11/113601
[46]	Zhang M, Feng X J, Zhao L X, He L M and Luo Y H 2010 Chin. Phys. B 19 043103 doi: 10.1088/1674-1056/19/4/043103
[47]	Delley B 1990 J. Chem. Phys. 92 508 doi: 10.1063/1.458452
[48]	Delley B 2000 J. Chem. Phys. 113 7756 doi: 10.1063/1.1316015
[49]	Hammer B 1999 Phys. Rev. B 59 7413 doi: 10.1103/PhysRevB.59.7413
[50]	Yuan D W, Wang Y and Zeng Z 2005 J. Chem. Phys. 122 114310 doi: 10.1063/1.1862239
[51]	Lu J, Wei S H, Zhang Y Y, Hua D Y and Duan X M 2016 Comput. Theor. Chem. 1090 157 doi: 10.1016/j.comptc.2016.06.009
[52]	Zhao G F and Zeng Z 2006 J. Chem. Phys. 125 014303 doi: 10.1063/1.2210470
[53]	Guo J J, Yang J X and Die D 2009 J. Mol. Struct. ThEOCHEM 896 1 doi: 10.1016/j.theochem.2008.10.033
[54]	Guo J J, Shi J, Yang J X and Die D 2007 Physica B 393 363 doi: 10.1016/j.physb.2007.01.025
[55]	Häkkinen H, Yoon B, Landman U, Li X, Zhai H J and Wang L S 2003 J. Phys. Chem. A 107 6168 doi: 10.1021/jp035437i
[56]	Lu P, Kuang X Y, Mao A J, Wang Z H and Zhao Y R 2011 Mol. Phys. 109 2057 doi: 10.1080/00268976.2011.609147
[57]	Guo J J, Yang J X and Xu S L 2008 J. Atom. Mol. Phys. 4 17
[58]	Bligaard T, Norskov J K, Dahl S, Matthiesen J, Christensen C H and Sehested J 2004 J. Catal. 224 206 doi: 10.1016/j.jcat.2004.02.034

Single-doped charged gold cluster with highly selective catalytic activity for the reduction of SO₂ by CO: First-principles study

Single-doped charged gold cluster with highly selective catalytic activity for the reduction of SO₂ by CO: First-principles study

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