First-Principles Study of Projected Berry Phase and Hydrogen Evolution Catalysis in Pt7Sb
Received date: 2022-03-22
Revised date: 2022-04-16
Online published: 2022-05-31
Supported by
National Natural Science Foundation of China(51901228;52271016;52188101);Liao-ning Revitalization Talents Program(XLYC2203080)
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 (
ZHOU Yanyu , LI Jiangxu , LIU Chen , LAI Junwen , GAO Qiang , MA Hui , SUN Yan , CHEN Xingqiu . First-Principles Study of Projected Berry Phase and Hydrogen Evolution Catalysis in Pt7Sb[J]. Acta Metall Sin, 2024 , 60(6) : 837 -847 . DOI: 10.11900/0412.1961.2022.00129
| 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 |
| 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 |
| 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 |
| 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 |
| 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 |
| 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 |
| 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 |
| 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 |
| 13 | Hammer B, N?rskov 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 |
| 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 |
| 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 |
| 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 |
| 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, N?rskov 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 | N?rskov 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 |
| 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 |
/
| 〈 |
|
〉 |
