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Hydrogen evolution reaction between small-sized Zrn (n = 2–5) clusters and water based on density functional theory |
| Lei-Lei Tang(唐雷雷)1, Shun-Ping Shi(史顺平)1,†, Yong Song(宋永)1,‡, Jia-Bao Hu(胡家宝)1, Kai Diao(刁凯)1, Jing Jiang(蒋静)1, Zhan-Jiang Duan(段湛江)1, and De-Liang Chen(陈德良)2 |
1 College of Mathematics and Physics, Chengdu University of Technology, Chengdu 610059, China;
2 School of Physics and Electronics, Guizhou Education University, Guiyang 550018, China |
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Abstract Density functional theory (DFT) is used to calculate the most stable structures of Zr$_{n }$ ($n=2$-5) clusters as well as the adsorption energy values of Zr$_{n }$ ($n=2$-5) clusters after adsorbing single water molecule. The results reveal that there is a significant linear relationship between the adsorption energy values and the energy gaps of the Zr$_{n }$ ($n=2$-5) clusters. Furthermore, the calculations of the reaction paths between Zr$_{n}$ ($n=2$-5) and single water molecule show that water molecule can react with Zr$_{n}$ ($n=2$-5) clusters to dissociate, producing hydrogen, and O atoms mix with the clusters to generate Zr$_{n}$O ($n=2$-5), all of which are exothermic reactions. According to the released energy, the Zr$_{4}$ cluster is the most efficient in Zr$_{n}$ ($n=2$-5) clusters reacting with single water molecule. The natural population analysis (NPA) and density of states (DOS) demonstrate the production of hydrogen and orbital properties in different energy ranges, respectively, jointly forecasting that Zr$_{n}$O ($n= 2$-5) will probably continue to react with more water molecules. Our findings contribute to better understanding of Zr's chemical reactivity, which can conduce to the development of effective Zr-based catalysts and hydrogen-production methods.
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Received: 26 September 2022
Revised: 14 November 2022
Accepted manuscript online: 02 December 2022
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PACS:
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61.46.Bc
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(Structure of clusters (e.g., metcars; not fragments of crystals; free or loosely aggregated or loosely attached to a substrate))
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| Fund: Project supported by the Open Research Fund of Computational Physics Key Laboratory of Sichuan Province, Yibin University, China (Grant No. YBXYJSWL-ZD-2020-005) and the Student’s Platform for Innovation and Entrepreneurship Training Program, China (Grant No. S202110616084). |
Corresponding Authors:
Shun-Ping Shi, Yong Song
E-mail: shishunping13@cdut.edu.cn;syong@cdut.edu.cn
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Cite this article:
Lei-Lei Tang(唐雷雷), Shun-Ping Shi(史顺平), Yong Song(宋永), Jia-Bao Hu(胡家宝), Kai Diao(刁凯), Jing Jiang(蒋静), Zhan-Jiang Duan(段湛江), and De-Liang Chen(陈德良) Hydrogen evolution reaction between small-sized Zrn (n = 2–5) clusters and water based on density functional theory 2023 Chin. Phys. B 32 066106
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[1] Guvelioglu G H, Ma P, He X, Forrey R C and Cheng H2006 Phys. Rev. B 73 155437
[2] Nie A H, Wu J P, Zhou C G, Yao S J, Forrey, R C and Cheng H2007 Int. J. Quantum Chem. 10 7219
[3] Yin Q K, Yang C L, Wang M S and Ma X G2021 J. Mater. Chem. C 9 12231
[4] Zhang C F, Yang C L, Wang M S and Ma X G2022 J. Mater. Chem. C 10 5474
[5] Wang F, Yang C L, Wang M S and Ma X G2022 J. Power Sources 532 231352
[6] Sun R, Yang C L, Wang M S and Ma X G2022 J. Power Sources 547 232008
[7] Zhou R L, Yang Y, Pande S, Qu B Y, Li D D and Zeng X Z2019 Phys. Chem. Chem. Phys. 21 4006
[8] Lei J L, Shi S P, Guo W, Wan M J, Yan M, Liu Y L and Li X2021 Int. J. Hydrog. Energy 46 12693
[9] Li K N, Yang C L, Han Y X, Wang M S, Ma X G and Wang L Z2021 Energy 106 131
[10] Li K N, Yang C L, Wang M S, Ma X G and Wang L Z2016 Int. J. Hydrog. Energy 41 17858
[11] Sheng X F, Zhao G F and Zhi L L2008 J. Phys. Chem. C 112 17828
[12] Chen P, He X H, Pang M B, Dong X T, Zhao S and Zhang W2020 Appl. Mater. Interfaces 12 20429
[13] Duan Z G. Yang H L, Satoh Y, Murakami K, Kano S, Zhao Z S, Shen J J and Abe H2017 Nucl. Eng. Des. 316 131
[14] Kim H G, Yang J H, Kim W J and Koo Y H2016 Nucl. Eng. Technol. 48 1
[15] Ribis J, Wu A and Brachet J C2018 J. Mater. Sci. 53 9879
[16] Zinkle S J and Was G S2013 Acta Mater. 61 735
[17] Wei Z, Zhai D, Shao X H, Lu Y and Zhang P2015 Chin. Phys. B 24 043102
[18] Srikanth M, Annamalai A R, Muthuchamy A and Jen C P2021 Crystals 11 612
[19] Yang X Y, Lu Y, Zheng F W and Zhang P2015 Chin. Phys. B 24 116301
[20] Fahrenholtz W G and Hilmas G E2017 Scr. Mater. 129 94
[21] Montesinos-Castellanos A and Zepeda T A2008 Microporous Mesoporous Mat. 113 146
[22] Skoda D, Styskalik A and Moravec, Z2015 J. Mater. Sci. 50 3371
[23] Fernández-Morales J M, Lozano L A, Castillejos-López E, Rodríguez-Ramos I, Guerrero-Ruiz A and Zamaro J M2019 Microporous Mesoporous Mat. 290 109686
[24] Narayanan S, Krishnan M S and Vishwanathan V1995 J. Mater. Sci. 30 6355
[25] Khann M A, Wang N, Zhang L H, Guo X Y and Huang S P2020 Comput. Theor. Chem. 188 112940
[26] Syzgantseva O, Calatayud M and Minot C2011 Chem. Phys. Lett. 503 12
[27] Wang F and Gong H R2012 Int. J. Hydrog. Energy 37 9688
[28] Wang C C, Zhao R N and Han J G2006 J. Chem. Phys. 124 194301
[29] Wang X Q, Jiang Z Y, Li J Q, He Q L and Chu S Y2011 Int. J. Quantum Chem. 111 182
[30] AD B1993 J. Chem. Phys. 98 5648
[31] A D B1998 Phys. Rev. A 38 3098
[32] Lee C, Yang W and Parr R G1988 Phys. Rev. B 37 785
[33] Bandyopadhyay D2008 J. Appl. Phys. 104 084308
[34] Bandyopadhyay D and Kumar M2008 Chem. Phys. 353 170
[35] He C, Chen L and Sheng Y2019 Eur. Phys. J. D 73 90
[36] Jin R and Chen X H2010 Acta Phys. Sin. 59 6955 (in Chinese)
[37] Kagdada H L, Dabhi S D, Mankad V, Shinde S M and Jha P K2020 Mater. Chem. Phys. 239 122264
[38] Krishnan R, Seeger B J and Pople J A1980 J. Chem. Phys. 72 650
[39] Frisch M J, Trucks G W, Schlegel H B, et al. 2016 Gaussian 16 Revision A.03
[40] Glendening E D, Reed A E, Carpenter J E and Weinhold F 2009 NBO Version 3.1
[41] Lu T and Chen F W2012 J. Comput. Chem. 33 580
[42] Humphrey W, Dalke A and Schulten K1996 J. Mol. Graph. 14 33 |
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