金属间化合物Pt7Sb投影Berry相位与析氢催化关联的第一性原理计算

doi:10.11900/0412.1961.2022.00129

金属学报

2024, Vol. 60

Issue (6): 837-847 DOI: 10.11900/0412.1961.2022.00129

研究论文

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金属间化合物Pt₇Sb投影Berry相位与析氢催化关联的第一性原理计算

周彦余¹^,², 李江旭¹, 刘晨¹^,², 赖俊文¹^,², 高强¹, 马会¹^,², 孙岩¹^,²(

), 陈星秋¹^,²

1 中国科学院金属研究所沈阳材料科学国家研究中心沈阳 110016
2 中国科学技术大学材料科学与工程学院沈阳 110016

First-Principles Study of Projected Berry Phase and Hydrogen Evolution Catalysis in Pt₇Sb

ZHOU Yanyu¹^,², LI Jiangxu¹, LIU Chen¹^,², LAI Junwen¹^,², GAO Qiang¹, MA Hui¹^,², SUN Yan¹^,²(

), CHEN Xingqiu¹^,²

1 Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, Shenyang 110016, China
2 School of Materials Science and Engineering, University of Science and Technology of China, Shenyang 110016, China

引用本文:

周彦余, 李江旭, 刘晨, 赖俊文, 高强, 马会, 孙岩, 陈星秋. 金属间化合物Pt₇Sb投影Berry相位与析氢催化关联的第一性原理计算[J]. 金属学报, 2024, 60(6): 837-847.
Yanyu ZHOU, Jiangxu LI, Chen LIU, Junwen LAI, Qiang GAO, Hui MA, Yan SUN, Xingqiu CHEN. First-Principles Study of Projected Berry Phase and Hydrogen Evolution Catalysis in Pt₇Sb[J]. Acta Metall Sin, 2024, 60(6): 837-847.

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摘要:

高效催化材料的设计是能源材料领域的重要任务之一。本工作根据寻找具有低Pt负载量的高效析氢反应(HER)催化剂的指导原则，结合投影Berry相位描述符，设计发现了性能优异的HER催化剂立方Pt₇Sb，其氢吸附Gibbs自由能( $Δ G H *$ )甚至小于Pt元素。因此，在降低Pt负载量的情况下，其HER催化活性有望提高。从电子结构分析来看，2个描述符 $Δ G H *$ 和投影Berry相位之间有很好的一致性。由于投影Berry相位完全由体态(波函数相位)决定，这种一致性意味着良好的催化性能与本征电子结构的拓扑性质之间存在着密切的关系。该结果提供了一个很好的HER催化剂候选材料，降低了Pt的负载量，并为展示催化剂本征拓扑性质的作用提供了参考。

关键词 ：析氢反应, 催化剂, 投影Berry相位, 第一性原理计算

Abstract：

With the increase of global energy consumption and related environment pollution, new types of renewable clean energy resources and carriers are desirable. Given its high gravimetric energy density and combustion product (i.e., water), molecular hydrogen has attracted considerable attention. Obtaining molecular hydrogen from water splitting is the ideal strategy because inputs and outputs are carbon-free clean matter. In achieving this process, a suitable and highly efficient catalyst is a crucial parameter. Novel metal Pt is an excellent catalyst with high efficiency and chemical stability. However, owing to its high cost and insufficient reserves on Earth, the wide application of Pt in catalysis is strongly limited. Correspondingly, the design of a highly efficient hydrogen evolution reaction (HER) catalyst with low Pt loading is an important task for electrochemical water splitting in the field of renewable energy resources. Understanding the hidden mechanism is essential for the guiding principle of such a design. In this study, an excellent HER catalyst in cubic Pt₇Sb is proposed, in which Gibbs free energy for hydrogen adsorption ( $Δ G H *$ ) is smaller than that from Pt. Thus, together with its good chemical stability, a better HER catalytic activity with reduced Pt loading can be obtained. Based on the analysis of electronic structures, a good agreement between the two descriptors of $Δ G H *$ and the projected Berry phase (PBP) is revealed. Considering that the PBP is purely decided by the bulk state, such an agreement indicates a strong relationship between the good catalytic performance and the topological nature of the intrinsic electronic structure. This work provides an excellent HER catalytic candidate with reduced Pt loading and a good example to show the role of the intrinsic topological nature in catalysts.

Key words： hydrogen evolution reaction catalyst projected Berry phase first-principles calculation

收稿日期: 2022-03-22

ZTFLH:

TG111.1

基金资助:国家自然科学基金项目(51901228;52271016;52188101);辽宁省兴辽英才计划青年拔尖项目(XLYC2203080)

通讯作者: 孙岩，sunyan@imr.ac.cn，主要从事材料计算研究;

Corresponding author: SUN Yan, professor, Tel: (024)23975362, E-mail: sunyan@imr.ac.cn

作者简介: 周彦余，女，1997年生，硕士

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图1 具有不同晶格方向和终端的Pt7Sb平板模型和相应的表面能

图2 Pt7Sb和Pt的晶体结构图，Pt7Sb(111)表面不同吸附位点示意图及Pt7Cu、Pt、Pt7Sb的能带结构

图3 具有不同晶格方向和终端的Pt7Cu平板模型和相应的表面能

图4 Pt7Sb、Pt7Cu和Pt的台阶图及其与文献[20,37,42]对比所得火山图

图5 Pt7Sb、Pt7Cu、Pt体结构电子态密度及差分电荷密度分析图

图6 Pt7Sb、Pt7Cu、Pt投影电子态密度图

图7 Pt7Sb和Pt7Cu的投影Berry曲率和投影Berry相位

1	Tian J Q, Liu Q, Asiri A M, et al. Self-supported nanoporous cobalt phosphide nanowire arrays: An efficient 3D hydrogen-evolving cathode over the wide range of pH 0-14 [J]. J. Am. Chem. Soc., 2014, 136: 7587 doi: 10.1021/ja503372r pmid: 24830333
2	Morales-Guio C G, Stern L A, Hu X L. Nanostructured hydrotreating catalysts for electrochemical hydrogen evolution [J]. Chem. Soc. Rev., 2014, 43: 6555 doi: 10.1039/c3cs60468c pmid: 24626338
3	Mahmood J, Li F, Jung S M, et al. An efficient and pH-universal ruthenium-based catalyst for the hydrogen evolution reaction [J]. Nat. Nanotechnol., 2017, 12: 441 doi: 10.1038/nnano.2016.304 pmid: 28192390
4	Gong M, Zhou W, Tsai M C, et al. Nanoscale nickel oxide/nickel heterostructures for active hydrogen evolution electrocatalysis [J]. Nat. Commun., 2014, 5: 4695 doi: 10.1038/ncomms5695 pmid: 25146255
5	United States Department of Energy. A national vision of America's transition to a hydrogen economy: To 2030 and beyond [A]. National Hydrogen Vision Meeting [C]. Washington DC, November 15-16 2001. (DOE, 2002). https://www1.eere.energy.gov/hydrogenandfuelcells/pdfs/vision_doc.pdf [18. 09.2013]
6	Subbaraman R, Tripkovic D, Strmcnik D, et al. Enhancing hydrogen evolution activity in water splitting by tailoring Li⁺-Ni(OH)₂-Pt interfaces [J]. Science, 2011, 334: 1256 doi: 10.1126/science.1211934 pmid: 22144621
7	Pohl M D, Watzele S, Calle-Vallejo F, et al. Nature of highly active electrocatalytic sites for the hydrogen evolution reaction at Pt electrodes in acidic media [J]. ACS Omega, 2017, 2: 8141 doi: 10.1021/acsomega.7b01126 pmid: 31457359
8	Jin X, Li J, Cui Y T, et al. Cu₃P-Ni₂P hybrid hexagonal nanosheet arrays for efficient hydrogen evolution reaction in alkaline solution [J]. Inorg. Chem., 2019, 58: 11630
9	Tan T L, Wang L L, Zhang J, et al. Platinum nanoparticle during electrochemical hydrogen evolution: Adsorbate distribution, active reaction species, and size effect [J]. ACS Catal., 2015, 5: 2376
10	Tavakkoli M, Holmberg N, Kronberg R, et al. Electrochemical activation of single-walled carbon nanotubes with pseudo-atomic-scale platinum for the hydrogen evolution reaction [J]. ACS Catal., 2017, 7: 3121
11	Zhang L H, Han L L, Liu H X, et al. Potential-cycling synthesis of single platinum atoms for efficient hydrogen evolution in neutral media [J]. Angew. Chem. Int. Ed., 2017, 56: 13694 doi: 10.1002/anie.201706921 pmid: 28787544
12	Cheng N C, Stambula S, Wang D, et al. Platinum single-atom and cluster catalysis of the hydrogen evolution reaction [J]. Nat. Commun., 2016, 7: 13638 doi: 10.1038/ncomms13638 pmid: 27901129
13	Hammer B, Nørskov J K. Theoretical surface science and catalysis-calculations and concepts [J]. Adv. Catal., 2000, 45: 71
14	Yan B H, Stadtmüller B, Haag N, et al. Topological states on the gold surface [J]. Nat. Commun., 2015, 6: 10167 doi: 10.1038/ncomms10167 pmid: 26658826
15	Hasan M Z, Kane C L. Colloquium: Topological insulators [J]. Rev. Mod. Phys., 2010, 82: 3045
16	Qi X L, Zhang S C. Topological insulators and superconductors [J]. Rev. Mod. Phys., 2011, 83: 1057
17	Wang X X, Bian G, Miller T, et al. Fragility of surface states and robustness of topological order in Bi₂Se₃ against oxidation [J]. Phys. Rev. Lett., 2012, 108: 096404
18	Plucinski L, Mussler G, Krumrain J, et al. Robust surface electronic properties of topological insulators: Bi₂Te₃ films grown by molecular beam epitaxy [J]. Appl. Phys. Lett., 2011, 98: 222503
19	Chen C Y, He S L, Weng H M, et al. Robustness of topological order and formation of quantum well states in topological insulators exposed to ambient environment [J]. Proc. Natl. Acad. Sci. USA, 2012, 109: 3694 doi: 10.1073/pnas.1115555109 pmid: 22355146
20	Rajamathi C R, Gupta U, Kumar N, et al. Weyl semimetals as hydrogen evolution catalysts [J]. Adv. Mater., 2017, 29: 1606202
21	Li J X, Ma H, Xie Q, et al. Topological quantum catalyst: Dirac nodal line states and a potential electrocatalyst of hydrogen evolution in the TiSi family [J]. Sci. China Mater., 2018, 61: 23
22	Li G W, Fu C G, Shi W J, et al. Dirac nodal arc semimetal PtSn₄: An ideal platform for understanding surface properties and catalysis for hydrogen evolution [J]. Angew. Chem., 2019, 131: 13241
23	Shekhar C, Nayak A K, Sun Y, et al. Extremely large magnetoresistance and ultrahigh mobility in the topological Weyl semimetal candidate NbP [J]. Nat. Phys., 2015, 11: 645 doi: 10.1038/NPHYS3372
24	Xu Q N, Li G W, Zhang Y, et al. Descriptor for hydrogen evolution catalysts based on the bulk band structure effect [J]. ACS Catal., 2020, 10: 5042 doi: 10.1021/acscatal.9b05539 pmid: 32391187
25	Chen H, Zhu W G, Xiao D, et al. Co oxidation facilitated by robust surface states on Au-covered topological insulators [J]. Phys. Rev. Lett., 2011, 107: 056804
26	Hafner J. Ab-initio simulations of materials using VASP: Density-functional theory and beyond [J]. J. Comput. Chem., 2008, 29: 2044
27	Bryk T, Demchuk T, Jakse N, et al. A search for two types of transverse excitations in liquid polyvalent metals at ambient pressure: An ab initio molecular dynamics study of collective excitations in liquid Al, Tl, and Ni [J]. Front. Phys., 2018, 6: 6
28	Hammer B, Hansen L B, Nørskov J K. Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals [J]. Phys. Rev., 1999, 59B: 7413
29	Methfessel M, Paxton A T. High-precision sampling for Brillouin-zone integration in metals [J]. Phys. Rev., 1989, 40B: 3616
30	Rapcewicz K, Chen B, Yakobson B, et al. Consistent methodology for calculating surface and interface energies [J]. Phys. Rev., 1998, 57B: 7281
31	Zhang W, Smith J R. Stoichiometry and adhesion of Nb/Al₂O₃ [J]. Phys. Rev., 2000, 61B: 16883
32	Siegel D J, Hector Jr L G, Adams J B. Adhesion, stability, and bonding at metal/metal-carbide interfaces: Al/WC [J]. Surf. Sci., 2002, 498: 321
33	Batyrev I, Alavi A, Finnis M W. Abinitio calculations on the Al₂O₃(0001) surface [J]. Faraday Discuss., 1999, 114: 33
34	Tang Q, Jiang D E. Mechanism of hydrogen evolution reaction on 1T-MoS₂ from first principles [J]. ACS Catal., 2016, 6: 4953
35	Hansen M H, Stern L A, Feng L G, et al. Widely available active sites on Ni₂P for electrochemical hydrogen evolution—Insights from first principles calculations [J]. Phys. Chem. Chem. Phys., 2015, 17: 10823
36	Li X B, Cao T F, Zheng F P, et al. Computational screening of electrocatalytic materials for hydrogen evolution: Platinum monolayer on transitional metals [J]. J. Phys. Chem. C, 2019, 123: 495
37	Nørskov J K, Bligaard T, Logadottir A, et al. Trends in the exchange current for hydrogen evolution [J]. J. Electrochem. Soc., 2005, 152: J23
38	Durussel P, Feschotte P. Les systèmes binaires Pb Sb et Pt Sb [J]. J. Alloys Compd., 1991, 176: 173
39	Trasatti S. Work function, electronegativity, and electrochemical behaviour of metals: III. Electrolytic hydrogen evolution in acid solutions [J]. J. Electroanal. Chem. Interfacial Electrochem., 1972, 39: 163
40	van Troostwijk A P, Deiman J R. Sur une manière de décomposer l'eau en air inflammable et en air vital [J]. Obs. Phys., 1789, 35: 369
41	Paul S. Hydrogenation and dehydrogenation by catalysis [J]. Berichte der Deutschen Chemischen Gesellschaft, 1911, 44: 17
42	Greeley J, Jaramillo T F, Bonde J, et al. Computational high-throughput screening of electrocatalytic materials for hydrogen evolution [J]. Nat. Mater., 2006, 5: 909 pmid: 17041585
43	Bockris J O M, Ammar I A, Huq A K M S. The mechanism of the hydrogen evolution reaction on platinum, silver and tungsten surfaces in acid solutions [J]. J. Phys. Chem., 1957, 61: 879
44	Pentland N, Bockris J O M, Sheldon E. Hydrogen evolution reaction on copper, gold, molybdenum, palladium, rhodium, and iron: Mechanism and measurement technique under high purity conditions [J]. J. Electrochem. Soc., 1957, 104: 182
45	Bockris J O M, Srinivasan S. Elucidation of the mechanism of electrolytic hydrogen evolution by the use of H-T separation factors [J]. Electrochim. Acta, 1964, 9: 31

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