Please wait a minute...
Chin. Phys. B, 2015, Vol. 24(9): 098201    DOI: 10.1088/1674-1056/24/9/098201
INTERDISCIPLINARY PHYSICS AND RELATED AREAS OF SCIENCE AND TECHNOLOGY Prev   Next  

Catalytic reduction of N2O by CO over PtlAum- clusters:A first-principles study

Mi Hong (米鸿)a, Wei Shi-Hao (韦世豪)a, Duan Xiang-Mei (段香梅)b, Pan Xiao-Yin (潘孝胤)b
a Department of Microelectronic Science and Engineering, Faculty of Science, Ningbo University, Ningbo 315211, China;
b Department of Physics, Faculty of Science, Ningbo University, Ningbo 315211, China
Abstract  Based on the density functional theory, we investigate negatively charged clusters PtlAum- (l+m=4), which show significant catalytic properties in the simultaneous removal of N2O and CO. We find that in these clusters, the platinum atom acts as the adsorption center for N2O, the gold and Pt atoms act as electron donors during the reaction, and the charge transfers from the bimetallic cluster to the N2O molecule. As the proportion of Au in the cluster increases, the d band center shifts down further away from the Fermi level, meanwhile more charge is transferred to the N2O molecule, resulting in weaker N-O bond strength. Therefore bimetallic cluster PtAu3- shows better catalytic properties than the other clusters, especially pure Pt4- and Au4- clusters. This means that there is a synergetic effect between the Pt and Au atoms in the negatively charged bimetallic clusters. Our results help to reveal the mechanism of PtlAum- bimetallic clusters as excellent catalysts.
Keywords:  bimetallic cluster      translate state      catalytic property      potential energy surface  
Received:  08 April 2015      Revised:  27 May 2015      Accepted manuscript online: 
PACS:  82.33.Hk (Reactions on clusters)  
  36.40.Cg (Electronic and magnetic properties of clusters)  
  31.15.ve (Electron correlation calculations for atoms and ions: ground state)  
Fund: Project supported by the National Natural Science Foundation of China (Grants Nos. 10804058, 11174164, and 11275100), the Science Foundation of Zhejiang Province, China (Grant No. Y607546), and the K. C. Wong Magna Foundation in Ningbo University, China.
Corresponding Authors:  Wei Shi-Hao     E-mail:  weishihao@nbu.edu.cn

Cite this article: 

Mi Hong (米鸿), Wei Shi-Hao (韦世豪), Duan Xiang-Mei (段香梅), Pan Xiao-Yin (潘孝胤) Catalytic reduction of N2O by CO over PtlAum- clusters:A first-principles study 2015 Chin. Phys. B 24 098201

[1] Ravishankara A R, Daniel J S and Portmann R W 2009 Science 326 123
[2] Hamilton S M, Hopkins W S, Harding D J, Walsh T R, Haertelt M, Kerpal C, Gruene P, Meijer G, Fielicke A and Mackenzie S R 2011 J. Phys. Chem. A 115 2489
[3] Chiodo S, Rondinelli F, Russo N and Toscano M 2008 J. Chem. Theory Comput. 4 316
[4] Delabie A and Pierloot K 2002 J. Phys. Chem. A 106 5679
[5] Wannakao S, Nongnual T, Khongpracha P, Maihom T and Limtrakul J 2012 J. Phys. Chem. C 116 16992
[6] Blagojevic V, Orlova G and Bohme D K 2005 J. Am. Chem. Soc 127 3545
[7] Ryan M F, Stoeckigt D and Schwarz H 1994 J. Am. Chem. Soc 116 9565
[8] Michalak A, Witko M and Hermann K 1997 J. Mol. Catal. A: Chemical 119 213
[9] Kappes M M and Staley R H 1981 J. Am. Chem. Soc 103 1286
[10] Chen L L, Lu Q L and Luo Q Q 2010 Acta Phys. Sin. 59 234 (in Chinese)
[11] Mao H P, Sheng Y and Wang H Y 2008 Chin. Phys. B 17 2110
[12] Achatz U, Berg C, Joos S, Fox B S, Beyer M K, Niedner-Schatteburg G and Bondybey V E 2000 Chem. Phys. Lett. 320 53
[13] Zhou M, Zhang A, Dai Z, Zhang C and Feng Y P 2010 J. Chem. Phys. 132 194704
[14] Wang Y C, Wang Q Y, Geng Z Y, Si Y B, Zhang J H, Li H Z and Zhang Q L 2008 Chem. Phys. Lett. 460 13
[15] Yamamoto H, Miyajima K and Yasuike T 2013 J. Phys. Chem. A 117 12175
[16] Brönstrup M, Schröder D, Kretzschmar I, Schwarz H and Harvey J N 2001 J. Am. Chem. Soc 123 142
[17] Balteanu I, Petru Balaj O, Beyer M K and Bondybey V E 2004 Phys. Chem. Chem. Phys. 6 2910
[18] Siu C K, Reitmeier S J, Balteanu I, Bondybey V E and Beyer M K 2007 Eur. Phys. J. D 43 189
[19] Wang F, Zhang D and Ding Y 2010 J. Phys. Chem. C 114 14076
[20] Gao G P, Wei S H and Duan X M 2012 J. Phys. Chem. C 116 24930
[21] Wang Y H, Zhu J L, Zhang J C, Song L F, Hu J Y, Ong S L and Ng W J 2006 J. Power Sources 155 440
[22] Hammer B, Hansen L B and Norskov J K 1999 Phys. Rev. B 59 7413
[23] Delley B 1990 J. Chem. Phys. 92 508
[24] Delley B 2000 J. Chem. Phys. 113 7756
[25] Chretien S, Gordon M S and Metiu H 2004 J. Chem. Phys. 121 3756
[1] A new global potential energy surface of the ground state of SiH2+ (X2A1) system and dynamics calculations of the Si+ + H2 (v0 = 2, j0 = 0) → SiH+ + H reaction
Yong Zhang(张勇), Xiugang Guo(郭秀刚), and Haigang Yang(杨海刚). Chin. Phys. B, 2022, 31(11): 113101.
[2] Accurate Deep Potential model for the Al-Cu-Mg alloy in the full concentration space
Wanrun Jiang(姜万润), Yuzhi Zhang(张与之), Linfeng Zhang(张林峰), and Han Wang(王涵). Chin. Phys. B, 2021, 30(5): 050706.
[3] Surface for methane combustion: O(3P)+CH4→OH+CH3
Ya Peng(彭亚), Zhong-An Jiang(蒋仲安), Ju-Shi Chen(陈举师). Chin. Phys. B, 2020, 29(7): 073401.
[4] Collision of cold CaF molecules: Towards evaporative cooling
Yuefeng Gu(顾跃凤), Yunxia Huang(黄云霞), Chuanliang Li(李传亮), Xiaohua Yang(杨晓华). Chin. Phys. B, 2019, 28(3): 033401.
[5] 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). Chin. Phys. B, 2019, 28(11): 113101.
[6] The CALYPSO methodology for structure prediction
Qunchao Tong(童群超), Jian Lv(吕健), Pengyue Gao(高朋越), Yanchao Wang(王彦超). Chin. Phys. B, 2019, 28(10): 106105.
[7] Ab initio investigation of excited state dual hydrogen bonding interactions and proton transfer mechanism for novel oxazoline compound
Yu-Sheng Wang(王玉生), Min Jia(贾敏), Qiao-Li Zhang(张巧丽), Xiao-Yan Song(宋晓燕), Da-Peng Yang(杨大鹏). Chin. Phys. B, 2019, 28(10): 103105.
[8] Density functional study on the bimetallic TimZrn (n+m ≤ 5) clusters and their interactions with H2
Ge Zhang(张鸽), Yong Sheng(盛勇). Chin. Phys. B, 2018, 27(9): 093601.
[9] Novel Fe3O4@SiO2@Ag@Ni trepang-like nanocomposites: High-efficiency and magnetic recyclable catalysts for organic dye degradation
Chao Li(李超), Jun-Jie Sun(孙俊杰), Duo Chen(陈铎), Guang-Bing Han(韩广兵), Shu-Yun Yu(于淑云), Shi-Shou Kang(康仕寿), Liang-Mo Mei(梅良模). Chin. Phys. B, 2016, 25(8): 088201.
[10] Effects of collision energy and rotational quantum number on stereodynamics of the reactions: H(2S)+NH(v=0, j=0, 2, 5, 10)→N(4S)+H2
Wei Wang(王伟), Yong-Jiang Yu(于永江), Gang Zhao(赵刚), Chuan-Lu Yang(杨传路). Chin. Phys. B, 2016, 25(8): 083402.
[11] Accurate double many-body expansion potential energy surface of HS2(A2A') by scaling the external correlation
Lu-Lu Zhang(张路路), Yu-Zhi Song(宋玉志), Shou-Bao Gao(高守宝), Yuan Zhang(张媛), Qing-Tian Meng(孟庆田). Chin. Phys. B, 2016, 25(5): 053101.
[12] Globally accurate ab initio based potential energy surface of H2O+(X4A")
Song Yu-Zhi (宋玉志), Zhang Yuan (张媛), Zhang Lu-Lu (张路路), Gao Shou-Bao (高守宝), Meng Qing-Tian (孟庆田). Chin. Phys. B, 2015, 24(6): 063101.
[13] Stereodynamics of the reactions: F+H2/HD/HT→FH+H/D/T
Chi Xiao-Lin (迟晓琳), Zhao Jin-Feng (赵金峰), Zhang Yong-Jia (张永嘉), Ma Feng-Cai (马凤才), Li Yong-Qing (李永庆). Chin. Phys. B, 2015, 24(5): 053401.
[14] Theoretical study of stereodynamics for the N+H2/D2/T2 reactions
Li Yong-Qing (李永庆), Zhao Jin-Feng (赵金峰), Zhang Yong-Jia (张永嘉), Chi Xiao-Lin (迟晓琳), Ding Yong (丁勇), Ma Feng-Cai (马凤才). Chin. Phys. B, 2014, 23(12): 123401.
[15] A full-dimensional analytical potential energy surface for the F+CH4→HF+CH3 reaction
Yang Chuan-Lu (杨传路), Wang Mei-Shan (王美山), Liu Wen-Wang (刘文旺), Zhang Zhi-Hong (张志红), Ma Xiao-Guang (马晓光). Chin. Phys. B, 2013, 22(6): 063102.
No Suggested Reading articles found!