Phosphorene Supported Single-Atom Catalysts for CO Oxidation: A Computational Study.
CO oxidation reaction
density functional theory
phosphorene
reaction mechanism
single-atom catalyst
Journal
Chemphyschem : a European journal of chemical physics and physical chemistry
ISSN: 1439-7641
Titre abrégé: Chemphyschem
Pays: Germany
ID NLM: 100954211
Informations de publication
Date de publication:
16 Feb 2021
16 Feb 2021
Historique:
received:
20
11
2020
pubmed:
9
12
2020
medline:
9
12
2020
entrez:
8
12
2020
Statut:
ppublish
Résumé
Single-atom catalysts (SACs) have attracted extensive attention owing to their high catalytic activity. The development of efficient SACs is crucial for applications in heterogeneous catalysis. In this article, the geometric configuration, electronic structure, stabilitiy and catalytic performance of phosphorene (Pn) supported single metal atoms (M=Ru, Rh, Pd, Ir, Pt, and Au) have been systematically investigated using density functional theory calculations and ab initio molecular dynamics simulations. The single atoms are found to occupy the hollow site of phosphorene. Among the catalysts studied, Ru-decorated phosphorene is determined to be a potential catalyst by evaluating adsorption energies of gaseous molecules. Various mechanisms including the Eley-Rideal (ER), Langmuir-Hinshelwood (LH) and trimolecular Eley-Rideal (TER) mechanisms are considered to validate the most favourable reaction pathway. Our results reveal that Ru-Pn exhibits outstanding catalytic activity toward CO oxidation reaction via TER mechanism with the corresponding rate-determining energy barrier of 0.44 eV, making it a very promising SAC for CO oxidation under mild conditions. Overall, this work may provide a new avenue for the design and fabrication of two-dimensional materials supported SACs for low-temperature CO oxidation.
Identifiants
pubmed: 33289945
doi: 10.1002/cphc.202000950
doi:
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Pagination
378-385Subventions
Organisme : National Natural Science Foundation of China
ID : 22033005
Organisme : National Natural Science Foundation of China
ID : 22038002
Organisme : Guangdong Provincial Key Laboratory of Catalysis
ID : 2020B121201002
Organisme : Center for Computational Science and Engineering (SUSTech)
Organisme : Tsinghua National Laboratory for Information Science and Technology
Informations de copyright
© 2020 Wiley-VCH GmbH.
Références
B. Qiao, A. Wang, X. Yang, L. F. Allard, Z. Jiang, Y. Cui, J. Liu, J. Li, T. Zhang, Nat. Chem. 2011, 3, 634-641.
X.-F. Yang, A. Wang, B. Qiao, J. Li, J. Liu, T. Zhang, Acc. Chem. Res. 2013, 46, 1740-1748.
A. Wang, J. Li, T. Zhang, Nat. Chem. Rev. 2018, 2, 65-81.
J.-C. Liu, Y. Tang, Y.-G. Wang, T. Zhang, J. Li, Natl. Sci. Rev. 2018, 5, 638-641.
M. Flytzani-Stephanopoulos, B. C. Gates, Annu. Rev. Chem. Biomol. Eng. 2012, 3, 545-574.
J. Liu, ACS Catal. 2017, 7, 34-59.
S. Ji, Y. Chen, X. Wang, Z. Zhang, D. Wang, Y. Li, Chem. Rev. 2020, 120, 11900-11955.
J. Li, M. Flytzani-Stephanopoulos, Y. Xia, Chem. Rev. 2020, 120, 11699-11702.
Z. Li, S. Ji, Y. Liu, X. Cao, S. Tian, Y. Chen, Z. Niu, Y. Li, Chem. Rev. 2020, 120, 623-682.
H.-Y. Zhuo, X. Zhang, J.-X. Liang, Q. Yu, H. Xiao, J. Li, Chem. Rev. 2020, 120, 12315-12341.
P. J. Berlowitz, C. H. F. Peden, D. W. Goodman, J. Phys. Chem. 1988, 92, 5213-5221.
E. M. C. Alayon, J. Singh, M. Nachtegaal, M. Harfouche, J. A. van Bokhoven, J. Catal. 2009, 263, 228-238.
E. D. Park, J. S. Lee, J. Catal. 1999, 186, 1-11.
M. S. Chen, Y. Cai, Z. Yan, K. K. Gath, S. Axnanda, D. W. Goodman, Surf. Sci. 2007, 601, 5326-5331.
J. T. Kummer, J. Phys. Chem. 1986, 90, 4747-4752.
O. Korotkikh, R. Farrauto, Catal. Today 2000, 62, 249-254.
J. Kašpar, P. Fornasiero, N. Hickey, Catal. Today 2003, 77, 419-449.
M. Haruta, Catal. Today 1997, 36, 153-166.
M.-C. Daniel, D. Astruc, Chem. Rev. 2004, 104, 293-346.
M. Haruta, T. Kobayashi, H. Sano, N. Yamada, Chem. Lett. 1987, 16, 405-408.
A. A. Herzing, C. J. Kiely, A. F. Carley, P. Landon, G. J. Hutchings, Science 2008, 321, 1331-1335.
J. Lin, A. Wang, B. Qiao, X. Liu, X. Yang, X. Wang, J. Liang, J. Li, J. Liu, T. Zhang, J. Am. Chem. Soc. 2013, 135, 15314-15317.
J.-X. Liang, J. Lin, X.-F. Yang, A.-Q. Wang, B.-T. Qiao, J. Liu, T. Zhang, J. Li, J. Phys. Chem. C 2014, 118, 21945-21951.
B. Qiao, J.-X. Liang, A. Wang, C.-Q. Xu, J. Li, T. Zhang, J. J. Liu, Nano Res. 2015, 8, 2913-2924.
M. Moses-DeBusk, M. Yoon, L. F. Allard, D. R. Mullins, Z. Wu, X. Yang, G. Veith, G. M. Stocks, C. K. Narula, J. Am. Chem. Soc. 2013, 135, 12634-12645.
K. Ding, A. Gulec, A. M. Johnson, N. M. Schweitzer, G. D. Stucky, L. D. Marks, P. C. Stair, Science 2015, 350, 189-192.
B. Han, T. Li, J. Zhang, C. Zeng, H. Matsumoto, Y. Su, B. Qiao, T. Zhang, Chem. Commun. 2020, 56, 4870-4873.
H. V. Thang, G. Pacchioni, L. DeRita, P. Christopher, J. Catal. 2018, 367, 104-114.
R. Xu, X. Wang, D. Wang, K. Zhou, Y. Li, J. Catal. 2006, 237, 426-430.
C. Wang, X.-K. Gu, H. Yan, Y. Lin, J. Li, D. Liu, W.-X. Li, J. Lu, ACS Catal. 2017, 7, 887-891.
J. Xu, T. White, P. Li, C. He, J. Yu, W. Yuan, Y.-F. Han, J. Am. Chem. Soc. 2010, 132, 10398-10406.
X. Bokhimi, R. Zanella, C. Angeles-Chavez, J. Phys. Chem. C 2010, 114, 14101-14109.
Y. Luo, H. O. Seo, K.-D. Kim, M. J. Kim, W. S. Tai, M. Burkhart, Y. D. Kim, Catal. Lett. 2010, 134, 45-50.
W. Zhu, J. Shan, L. Nguyen, S. Zhang, F. F. Tao, Y.-W. Zhang, Sci. China Mater. 2019, 62, 103-114.
A. Sandoval, A. Aguilar, C. Louis, A. Traverse, R. Zanella, J. Catal. 2011, 281, 40-49.
X. Bokhimi, R. Zanella, V. Maturano, A. Morales, Mater. Chem. Phys. 2013, 138, 490-499.
F. Gao, Y. Wang, D. W. Goodman, J. Am. Chem. Soc. 2009, 131, 5734-5735.
P. Destro, S. Marras, L. Manna, M. Colombo, D. Zanchet, Catal. Today 2017, 282, 105-110.
T. E. R. Fiuza, D. Zanchet, ACS Nano 2020, 3, 923-934.
B. Huang, H. Kobayashi, T. Yamamoto, T. Toriyama, S. Matsumura, Y. Nishida, K. Sato, K. Nagaoka, M. Haneda, W. Xie, Y. Nanba, M. Koyama, F. Wang, S. Kawaguchi, Y. Kubota, H. Kitagawa, Angew. Chem. Int. Ed. 2019, 58, 2230-2235.
A. K. Geim, Science 2009, 324, 1530-1534.
C. Huang, C. Li, G. Shi, Energy Environ. Sci. 2012, 5, 8848-8868.
C. Huang, X. Ye, C. Chen, S. Lin, D. Xie, Comput. Theor. Chem. 2013, 1011, 5-10.
K. S. Novoselov, V. I. Fal′ko, L. Colombo, P. R. Gellert, M. G. Schwab, K. Kim, Nature 2012, 490, 192-200.
B. Radisavljevic, A. Radenovic, J. Brivio, V. Giacometti, A. Kis, Nat. Nanotechnol. 2011, 6, 147-150.
W. Yuan, G. Shi, J. Mater. Chem. A 2013, 1, 10078-10091.
A. Allain, A. Kis, ACS Nano 2014, 8, 7180-7185.
T. Wang, K. Andrews, A. Bowman, T. Hong, M. Koehler, J. Yan, D. Mandrus, Z. Zhou, Y.-Q. Xu, Nano Lett. 2018, 18, 2766-2771.
X. Gao, H. Liu, D. Wang, J. Zhang, Chem. Soc. Rev. 2019, 48, 908-936.
G. Li, Y. Li, H. Liu, Y. Guo, Y. Li, D. Zhu, Chem. Commun. 2010, 46, 3256-3258.
L. Li, Y. Yu, G. J. Ye, Q. Ge, X. Ou, H. Wu, D. Feng, X. H. Chen, Y. Zhang, Nat. Nanotechnol. 2014, 9, 372-377.
H. Liu, A. T. Neal, Z. Zhu, Z. Luo, X. Xu, D. Tománek, P. D. Ye, ACS Nano 2014, 8, 4033-4041.
J. Wang, D. Liu, H. Huang, N. Yang, B. Yu, M. Wen, X. Wang, P. K. Chu, X.-F. Yu, Angew. Chem. Int. Ed. 2018, 57, 2600-2604;
Angew. Chem. 2018, 130, 2630-2634.
X. Zhu, T. Zhang, Z. Sun, H. Chen, J. Guan, X. Chen, H. Ji, P. Du, S. Yang, Adv. Mater. 2017, 29, 1605776.
S. K. Muduli, E. Varrla, Y. Xu, S. A. Kulkarni, A. Katre, S. Chakraborty, S. Chen, T. C. Sum, R. Xu, N. Mathews, J. Mater. Chem. A 2017, 5, 24874-24879.
S. Yang, F. Liu, C. Wu, S. Yang, Small 2016, 12, 4028-4047.
Y. Qiu, L. Xin, F. Jia, J. Xie, W. Li, Langmuir 2016, 32, 12569-12578.
H. Liu, Y. Du, Y. Deng, P. D. Ye, Chem. Soc. Rev. 2015, 44, 2732-2743.
L. Kou, C. Chen, S. C. Smith, J. Phys. Chem. Lett. 2015, 6, 2794-2805.
S. Balendhran, S. Walia, H. Nili, S. Sriram, M. Bhaskaran, Small 2015, 11, 640-652.
H. Du, X. Lin, Z. Xu, D. Chu, J. Mater. Chem. C 2015, 3, 8760-8775.
Y. Jing, X. Zhang, Z. Zhou, WIREs Comput. Mol. Sci. 2016, 6, 5-19.
Z. Zhuo, X. Wu, J. Yang, J. Am. Chem. Soc. 2016, 138, 7091-7098.
H. Guo, N. Lu, J. Dai, X. Wu, X. C. Zeng, J. Phys. Chem. C 2014, 118, 14051-14059.
A.-J. Yang, D.-W. Wang, X.-H. Wang, J.-F. Chu, P.-L. Lv, Y. Liu, M.-Z. Rong, IEEE Electron Device Lett. 2017, 38, 963-966.
J. Pang, A. Bachmatiuk, Y. Yin, B. Trzebicka, L. Zhao, L. Fu, R. G. Mendes, T. Gemming, Z. Liu, M. H. Rummeli, Adv. Energy Mater. 2018, 8, 1702093.
J. Pei, X. Gai, J. Yang, X. Wang, Z. Yu, D.-Y. Choi, B. Luther-Davies, Y. Lu, Nat. Commun. 2016, 7, 10450.
X. Ren, J. Zhou, X. Qi, Y. Liu, Z. Huang, Z. Li, Y. Ge, S. C. Dhanabalan, J. S. Ponraj, S. Wang, J. Zhong, H. Zhang, Adv. Energy Mater. 2017, 7, 1700396.
X.-X. Xue, S. Shen, X. Jiang, P. Sengdala, K. Chen, Y. Feng, J. Phys. Chem. Lett. 2019, 10, 3440-3446.
K. Liu, J. Fu, L. Zhu, X. Zhang, H. Li, H. Liu, J. Hu, M. Liu, Nanoscale 2020, 12, 4903-4908.
A. S. Nair, R. Ahuja, B. Pathak, Nanoscale Adv. 2020, 2, 2410-2421.
J.-D. Liu, Z.-X. Wei, Y.-H. Dou, Y.-Z. Feng, J.-M. Ma, Rare Met. 2020, 39, 874-880.
Z. Wei, Y. Zhang, S. Wang, C. Wang, J. Ma, J. Mater. Chem. A 2018, 6, 13790-13796.
Y. Peng, B. Lu, N. Wang, J. E. Lu, C. Li, Y. Ping, S. Chen, ACS Appl. Mater. Interfaces 2019, 11, 24707-24714.
D. Liu, J. Wang, J. Lu, C. Ma, H. Huang, Z. Wang, L. Wu, Q. Liu, S. Jin, P. K. Chu, X.-F. Yu, Small Methods 2019, 3, 1900083.
Y. Luo, C. Ren, S. Wang, S. Li, P. Zhang, J. Yu, M. Sun, Z. Sun, W. Tang, Nanoscale Res. Lett. 2018, 13, 282.
P. Li, I. Appelbaum, Phys. Rev. B: Condens. Matter Mater. Phys. 2014, 90, 115439.
Q. Deng, L. Zhao, X. Gao, M. Zhang, Y. Luo, Y. Zhao, Small 2013, 9, 3506-3513.
P. Lyu, J. He, P. Nachtigall, RSC Adv. 2017, 7, 19630-19638.
P. Pyykkö, M. Atsumi, Chem. Eur. J. 2009, 15, 186-197.
Y. Wang, E. Song, W. Qiu, X. Zhao, Y. Zhou, J. Liu, W. Zhang, Prog. Nat. Sci. 2019, 29, 256-264.
C. T. Campbell, G. Ertl, H. Kuipers, J. Segner, J. Chem. Phys. 1980, 73, 5862-5873.
E. W. Kuipers, A. Vardi, A. Danon, A. Amirav, Phys. Rev. Lett. 1991, 66, 116-119.
K. Mao, L. Li, W. Zhang, Y. Pei, X. C. Zeng, X. Wu, J. Yang, Sci. Rep. 2014, 4, 5441.
Z. Lu, P. Lv, J. Xue, H. Wang, Y. Wang, Y. Huang, C. He, D. Ma, Z. Yang, RSC Adv. 2015, 5, 84381-84388.
Z. Lu, P. Lv, Z. Yang, S. Li, D. Ma, R. Wu, Phys. Chem. Chem. Phys. 2017, 19, 16795-16805.
D. W. Ma, T. Li, Q. Wang, G. Yang, C. He, B. Ma, Z. Lu, Carbon 2015, 95, 756-765.
G. Kresse, J. Furthmüller, Comput. Mater. Sci. 1996, 6, 15-50.
G. Kresse, J. Hafner, Phys. Rev. B: Condens. Matter Mater. Phys. 1993, 47, 558-561.
G. Kresse, J. Hafner, Phys. Rev. B: Condens. Matter Mater. Phys. 1994, 49, 14251-14269.
P. E. Blöchl, Phys. Rev. B: Condens. Matter Mater. Phys. 1994, 50, 17953-17979.
J. P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 1996, 77, 3865-3868.
S. Nosé, J. Chem. Phys. 1984, 81, 511-519.
W. G. Hoover, Phys. Rev. A 1985, 31, 1695-1697.
W. Tang, E. Sanville, G. Henkelman, J. Phys. Condens. Matter 2009, 21, 084204.
M. Yu, D. R. Trinkle, J. Chem. Phys. 2011, 134, 064111.
G. Henkelman, H. Jónsson, J. Chem. Phys. 1999, 111, 7010-7022.
A. Heyden, A. T. Bell, F. J. Keil, J. Chem. Phys. 2005, 123, 224101.
J. Kästner, P. Sherwood, J. Chem. Phys. 2008, 128, 014106.