Prediction of structured void-containing 1T-PtTe2 monolayer with potential catalytic activity for hydrogen evolution reaction

doi:10.1088/1674-1056/ab8203

中国物理B ›› 2020, Vol. 29 ›› Issue (5): 58104-058104.doi: 10.1088/1674-1056/ab8203

• INTERDISCIPLINARY PHYSICS AND RELATED AREAS OF SCIENCE AND TECHNOLOGY • 上一篇下一篇

Prediction of structured void-containing 1T-PtTe₂ monolayer with potential catalytic activity for hydrogen evolution reaction

Bao Lei(雷宝), Yu-Yang Zhang(张余洋), Shi-Xuan Du(杜世萱)

1 Institute of Physics and University of Chinese Academy of Sciences, Chinese Academy of Sciences, Beijing 100190, China;
2 CAS Center for Excellence in Topological Quantum Computation, Chinese Academy of Sciences, Beijing 100190, China;
3 Songshan Lake Materials Laboratory, Dongguan 523808, China

收稿日期:2020-01-05 修回日期:2020-02-25 出版日期:2020-05-05 发布日期:2020-05-05
通讯作者: Shi-Xuan Du E-mail:sxdu@iphy.ac.cn
基金资助:
Project supported by the National Key R&D Program of China (Grant Nos. 2016YFA0202300, 2018YFA0305800, and 2019YFA0308500), the National Natural Science Foundation of China (Grant Nos. 61888102, 51872284, and 51922011), and the Strategic Priority Research Program of Chinese Academy of Sciences (Grant No. XDB30000000).

Prediction of structured void-containing 1T-PtTe₂ monolayer with potential catalytic activity for hydrogen evolution reaction

Bao Lei(雷宝)¹, Yu-Yang Zhang(张余洋)^1,2, Shi-Xuan Du(杜世萱)^1,2,3

1 Institute of Physics and University of Chinese Academy of Sciences, Chinese Academy of Sciences, Beijing 100190, China;
2 CAS Center for Excellence in Topological Quantum Computation, Chinese Academy of Sciences, Beijing 100190, China;
3 Songshan Lake Materials Laboratory, Dongguan 523808, China

Received:2020-01-05 Revised:2020-02-25 Online:2020-05-05 Published:2020-05-05
Contact: Shi-Xuan Du E-mail:sxdu@iphy.ac.cn
Supported by:
Project supported by the National Key R&D Program of China (Grant Nos. 2016YFA0202300, 2018YFA0305800, and 2019YFA0308500), the National Natural Science Foundation of China (Grant Nos. 61888102, 51872284, and 51922011), and the Strategic Priority Research Program of Chinese Academy of Sciences (Grant No. XDB30000000).

摘要/Abstract

摘要： Two-dimensional (2D) transition metal dichalcogenides (TMDs) have attracted considerable attention because of their unique properties and great potential in nano-technology applications. Great efforts have been devoted to fabrication of novel structured TMD monolayers by modifying their pristine structures at the atomic level. Here we propose an intriguing structured 1T-PtTe₂ monolayer as hydrogen evolution reaction (HER) catalyst, namely, Pt₄Te₇, using first-principles calculations. It is found that Pt₄Te₇ is a stable monolayer material verified by the calculation of formation energy, phonon dispersion, and ab initio molecular dynamics simulations. Remarkably, the novel structured void-containing monolayer exhibits superior catalytic activity toward HER compared with the pristine one, with a Gibbs free energy very close to zero (less than 0.07 eV). These features indicate that Pt₄Te₇ monolayer is a high-performance HER catalyst with a high platinum utilization. These findings open new perspectives for the functionalization of 2D TMD materials at an atomic level and its application in HER catalysis.

关键词: first-principles calculations, structured PtTe₂ monolayer, void-containing materials, HER catalyst

Abstract: Two-dimensional (2D) transition metal dichalcogenides (TMDs) have attracted considerable attention because of their unique properties and great potential in nano-technology applications. Great efforts have been devoted to fabrication of novel structured TMD monolayers by modifying their pristine structures at the atomic level. Here we propose an intriguing structured 1T-PtTe₂ monolayer as hydrogen evolution reaction (HER) catalyst, namely, Pt₄Te₇, using first-principles calculations. It is found that Pt₄Te₇ is a stable monolayer material verified by the calculation of formation energy, phonon dispersion, and ab initio molecular dynamics simulations. Remarkably, the novel structured void-containing monolayer exhibits superior catalytic activity toward HER compared with the pristine one, with a Gibbs free energy very close to zero (less than 0.07 eV). These features indicate that Pt₄Te₇ monolayer is a high-performance HER catalyst with a high platinum utilization. These findings open new perspectives for the functionalization of 2D TMD materials at an atomic level and its application in HER catalysis.

Key words: first-principles calculations, structured PtTe₂ monolayer, void-containing materials, HER catalyst

中图分类号: (Catalytic methods)

81.16.Hc

31.15.A- (Ab initio calculations) 68.65.-k (Low-dimensional, mesoscopic, nanoscale and other related systems: structure and nonelectronic properties) 14.60.Cd (Electrons (including positrons))

雷宝, 张余洋, 杜世萱. Prediction of structured void-containing 1T-PtTe₂ monolayer with potential catalytic activity for hydrogen evolution reaction[J]. 中国物理B, 2020, 29(5): 58104-058104.

Bao Lei(雷宝), Yu-Yang Zhang(张余洋), Shi-Xuan Du(杜世萱). Prediction of structured void-containing 1T-PtTe₂ monolayer with potential catalytic activity for hydrogen evolution reaction[J]. Chin. Phys. B, 2020, 29(5): 58104-058104.

参考文献 50

[1]	Novoselov K S, Geim A K, Morozov S V, Jiang D, Zhang Y, Dubonos S V, Grigorieva I V and Firsov A A 2004 Science 306 666 doi: 10.1126/science.1102896
[2]	Wang Q H, Kalantar-Zadeh K, Kis A, Coleman J N and Strano M S 2012 Nat. Nanotechnol. 7 699 doi: 10.1038/nnano.2012.193
[3]	Miro P, Audiffred M and Heine T 2014 Chem. Soc. Rev. 43 6537 doi: 10.1039/C4CS00102H
[4]	Novoselov K S, Mishchenko A, Carvalho A and Castro Neto A H 2016 Science 353 aac9439
[5]	Li E, Zhang R Z, Li H, Liu C, Li G, Wang J O, Qian T, Ding H, Zhang Y Y, Du S X, Lin X and Gao H J 2018 Chin. Phys. B 27 086804 doi: 10.1088/1674-1056/27/8/086804
[6]	Zhao Y Q, Ma Q R, Liu B, Yu Z L, Yang J and Cai M Q 2018 Nanoscale 10 8677 doi: 10.1039/C8NR00997J
[7]	Liao C S, Zhao Q Q, Zhao Y Q, Yu Z L, Zhou H, He P B, Yang J L and Cai M Q 2019 J. Phys. Chem. Solids 135 109060 doi: 10.1016/j.jpcs.2019.06.008
[8]	Yang D J, Du Y H, Zhao Y Q, Yu Z L and Cai M Q 2019 Physica Status Solidi B 256 1800540 doi: 10.1002/pssb.201800540
[9]	Guo G Y and Liang W Y 1986 J. Phys. C: Solid State Phys. 19 995 doi: 10.1088/0022-3719/19/7/011
[10]	Dai D, Koo H J, Whangbo M H, Soulard C, Rocquefelte X and Jobic S 2003 J. Solid State Chem. 173 114 doi: 10.1016/S0022-4596(03)00100-2
[11]	Chia X, Adriano A, Lazar P, Sofer Z, Luxa J and Pumera M 2016 Adv. Funct. Mater. 26 4306 doi: 10.1002/adfm.201505402
[12]	Wang Y, Li L, Yao W, Song S, Sun J T, Pan J, Ren X, Li C, Okunishi E, Wang Y Q, Wang E, Shao Y, Zhang Y Y, Yang H-t, Schwier E F, Iwasawa H, Shimada K, Taniguchi M, Cheng Z, Zhou S, Du S, Pennycook S J, Pantelides S T and Gao H J 2015 Nano Lett. 15 4013 doi: 10.1021/acs.nanolett.5b00964
[13]	Zhao Y, Qiao J, Yu P, Hu Z, Lin Z, Lau S P, Liu Z, Ji W and Chai Y 2016 Adv. Mater 28 2399 doi: 10.1002/adma.201504572
[14]	Wang Z, Li Q, Besenbacher F and Dong M 2016 Adv. Mater. 28 10224 doi: 10.1002/adma.201602889
[15]	Li L, Wang W, Chai Y, Li H, Tian M and Zhai T 2017 Adv. Funct. Mater. 27 1701011 doi: 10.1002/adfm.201701011
[16]	Yao W, Wang E, Huang H, Deng K, Yan M, Zhang K, Miyamoto K, Okuda T, Li L, Wang Y, Gao H, Liu C, Duan W and Zhou S 2017 Nat. Commun. 8 14216 doi: 10.1038/ncomms14216
[17]	Yan M, Huang H, Zhang K, Wang E, Yao W, Deng K, Wan G, Zhang H, Arita M, Yang H, Sun Z, Yao H, Wu Y, Fan S, Duan W and Zhou S 2017 Nat Commun. 8 257 doi: 10.1038/s41467-017-00280-6
[18]	Fu L, Hu D, Mendes R G, Rummeli M H, Dai Q, Wu B, Fu L and Liu Y 2018 ACS Nano 12 9405 doi: 10.1021/acsnano.8b04540
[19]	Jin Y J, Wang R, Zhao J Z, Du Y P, Zheng C D, Gan L Y, Liu J F, Xu H and Tong S Y 2017 Nanoscale 9 13112 doi: 10.1039/C7NR03520A
[20]	Wang Y, Li Y and Heine T 2018 J. Am. Chem. Soc. 140 12732 doi: 10.1021/jacs.8b08682
[21]	Zhang X, Lai Z, Ma Q and Zhang H 2018 Chem. Soc. Rev. 47 3301 doi: 10.1039/C8CS00094H
[22]	Shi W, Li G and Wang Z 2019 J. Phys. Chem. C 123 12261 doi: 10.1021/acs.jpcc.9b01485
[23]	Wu Q, Wei W, Lv X, Huang B and Dai Y 2019 J. Phys. Chem. C 123 11791 doi: 10.1021/acs.jpcc.9b02783
[24]	Tao L, Zhang Y Y, Sun J, Du S and Gao H J 2018 Chin. Phys. B 27 076104 doi: 10.1088/1674-1056/27/7/076104
[25]	Yang S Z, Gong Y, Manchanda P, Zhang Y Y, Ye G, Chen S, Song L, Pantelides S T, Ajayan P M, Chisholm M F and Zhou W 2018 Adv. Mater. 30 1803477 doi: 10.1002/adma.201803477
[26]	Zhao X, Fu D, Ding Z, Zhang Y Y, Wan D, Tan S J R, Chen Z, Leng K, Dan J, Fu W, Geng D, Song P, Du Y, Venkatesan T, Pantelides S T, Pennycook S J, Zhou W and Loh K P 2018 Nano Lett. 18 482 doi: 10.1021/acs.nanolett.7b04426
[27]	Tsai C, Chan K, Norskov J K and Abild-Pedersen F 2015 Surf. Sci. 640 133 doi: 10.1016/j.susc.2015.01.019
[28]	Wang H, Tsai C, Kong D, Chan K, Abild-Pedersen F, Norskov J K and Cui Y 2015 Nano Res. 8 566 doi: 10.1007/s12274-014-0677-7
[29]	Li G, Zhang D, Qiao Q, Yu Y, Peterson D, Zafar A, Kumar R, Curtarolo S, Hunte F, Shannon S, Zhu Y, Yang W and Cao L 2016 J. Am. Chem. Soc. 138 16632 doi: 10.1021/jacs.6b05940
[30]	Zhang Y, Chen X, Huang Y, Zhang C, Li F and Shu H 2017 J. Phys. Chem. C 121 1530 doi: 10.1021/acs.jpcc.6b11987
[31]	Liu C, Dai Z, Zhang J, Jin Y, Li D and Sun C 2018 J. Phys. Chem. C 122 19051 doi: 10.1021/acs.jpcc.8b05859
[32]	Jaramillo T F, Jorgensen K P, Bonde J, Nielsen J H, Horch S and Chorkendorff I 2007 Science 317 100 doi: 10.1126/science.1141483
[33]	Hinnemann B, Moses P G, Bonde J, Jorgensen K P, Nielsen J H, Horch S, Chorkendorff I and Norskov J K 2005 J. Am. Chem. Soc. 127 5308 doi: 10.1021/ja0504690
[34]	Li H, Tsai C, Koh A L, Cai L, Contryman A W, Fragapane A H, Zhao J, Han H S, Manoharan H C, Abild-Pedersen F, Norskov J K and Zheng X 2016 Nat. Mater. 15 48 doi: 10.1038/nmat4465
[35]	Xie J, Zhang H, Li S, Wang R, Sun X, Zhou M, Zhou J, Lou X W and Xie Y 2013 Adv. Mater. 25 5807 doi: 10.1002/adma.201302685
[36]	Lin Z, Carvalho B R, Kahn E, Lv R, Rao R, Terrones H, Pimenta M A and Terrones M 2016 2D Materials 3 022002 doi: 10.1088/2053-1583/3/2/022002
[37]	Gao J, Cheng Y, Tian T, Hu X, Zeng K, Zhang G and Zhang Y W 2017 ACS Omega 2 8640 doi: 10.1021/acsomega.7b01619
[38]	Politano A, Chiarello G, Kuo C N, Lue C S, Edla R, Torelli P, Pellegrini V and Boukhvalov D W 2018 Adv. Funct. Mater. 28 1706504 doi: 10.1002/adfm.201706504
[39]	Norskov J K, Bligaard T, Logadottir A, Kitchin J R, Chen J G, Pandelov S and Stimming U 2005 J. Electrochem. Soc. 152 J23
[40]	Kresse G and Joubert D 1999 Phys. Rev. B 59 1758
[41]	Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865 doi: 10.1103/PhysRevLett.77.3865
[42]	Hafner J 2008 J. Comput. Chem. 29 2044 doi: 10.1002/jcc.21057
[43]	Baroni S, Gironcoli S d, Corso A D and Giannozzi P 2001 Rewiews Mod. Phys. 73 515 doi: 10.1103/RevModPhys.73.515
[44]	Togo A, Oba F and Tanaka I 2008 Phys. Rev. B 78 134106 doi: 10.1103/PhysRevB.78.134106
[45]	Martyna G J, Klein M L and Tuckerman M 1992 J. Chem. Phys. 97 2635 doi: 10.1063/1.463940
[46]	Cenzual K, Gelato L M, Penzo M and Parthe E 1990 Z. Kristallogr 193 217
[47]	Rasmussen F A and Thygesen K S 2015 J. Phys. Chem. C 119 13169 doi: 10.1021/acs.jpcc.5b02950
[48]	Wang Y, Xiao J, Zhu H, Li Y, Alsaid Y, Fong K Y, Zhou Y, Wang S, Shi W, Wang Y, Zettl A, Reed E J and Zhang X 2017 Nature 550 487 doi: 10.1038/nature24043
[49]	Zhou J, Lin J, Huang X, Zhou Y, Chen Y, Xia J, Wang H, Xie Y, Yu H, Lei J, Wu D, Liu F, Fu Q, Zeng Q, Hsu C H, Yang C, Lu L, Yu T, Shen Z, Lin H, Yakobson B I, Liu Q, Suenaga K, Liu G and Liu Z 2018 Nature 556 355 doi: 10.1038/s41586-018-0008-3
[50]	Zhang Y Y, Mishra R, Pennycook T J, Borisevich A Y, Pennycook S J and Pantelides S T 2015 Adv. Mater. Interfaces 2 1500344 doi: 10.1002/admi.201500344

Prediction of structured void-containing 1T-PtTe₂ monolayer with potential catalytic activity for hydrogen evolution reaction

Prediction of structured void-containing 1T-PtTe₂ monolayer with potential catalytic activity for hydrogen evolution reaction

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