Oxygen Reduction Reaction on Pt3Co High-index Facets by Density Functional Theory
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OpenAlex topics: Advanced Materials Characterization Techniques · Electrocatalysts for Energy Conversion · Semiconductor materials and devices
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References (56)
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1. XIA B Y, WU H B, WANG X, et al. Highly concave platinum nanoframes with high-index facets and enhanced electrocatalytic properties. Angewandte Chemie International Edition, 2013, 52(47): 12337.10.1002/anie.201307518 ↗
2. WANG Y, MA S, LI Q, et al. Hollow platinum nanospheres and nanotubes templated by shear flow-induced lipid vesicles and tubules and their applications on hydrogen evolution. ACS Sustainable Chemistry & Engineering, 2016, 4(7): 3773.10.1021/acssuschemeng.6b00444 ↗
3. SUBBARAMAN R, TRIPKOVIC D, STRMCNIK D, et al. Enhancing hydrogen evolution activity in water splitting by tailoring Li+-Ni(OH)2-Pt interfaces. Science, 2011, 334(6060): 1256.10.1126/science.1211934 ↗
4. LIU M, XIAO X, LI Q, et al. Recent progress of electrocatalysts for oxygen reduction in fuel cells. Journal of Colloid and Interface Science, 2022, 607: 791.10.1016/j.jcis.2021.09.008 ↗
5. WANG X X, SWIHART M T, WU G. Achievements, challenges and perspectives on cathode catalysts in proton exchange membrane fuel cells for transportation. Nature Catalysis, 2019, 2: 578.10.1038/s41929-019-0304-9 ↗
6. ZENG Z, KÜSPERT S, BALAGHI S E, et al. Ultrahigh mass activity Pt entities consisting of Pt single atoms, clusters, and nanoparticles for improved hydrogen evolution reaction. Small, 2023, 19(29): 2205885.10.1002/smll.202205885 ↗
7. GUO R, AN N, AN S, et al. One-step preparation of nitrogen- doped platinum-based catalysts for electrocatalytic oxidation of ethanol. Catalysts, 2021, 11(11): 1264.10.3390/catal11111264 ↗
8. DU L, PRABHAKARAN V, XIE X, et al. Low-PGM and PGM-free catalysts for proton exchange membrane fuel cells: stability challenges and material solutions. Advanced Materials, 2021, 33(6): 1908232.10.1002/adma.201908232 ↗
9. BANHAM D, CHOI J Y, KISHIMOTO T, et al. Integrating PGM- free catalysts into catalyst layers and proton exchange membrane fuel cell devices. Advanced Materials, 2019, 31(31): 1804846.10.1002/adma.201804846 ↗
10. HE Y, WU G. PGM-free oxygen-reduction catalyst development for proton-exchange membrane fuel cells: challenges, solutions, and promises. Accounts of Materials Research, 2022, 3(2): 224.10.1021/accountsmr.1c00226 ↗
11. YAO Y, GUO R, AN S, et al. In-situ loaded Pt-Co high index facets catalysts: preparation and electrocatalytic performance. Journal of Inorganic Materials, 2023, 38(1): 71.
12. TIAN N, ZHOU Z Y, SUN S G, et al. Synthesis of tetrahexahedral platinum nanocrystals with high-index facets and high electro-oxidation activity. Science, 2007, 316(5825): 732.10.1126/science.1140484 ↗
13. VAN SANTEN R A. Complementary structure sensitive and insensitive catalytic relationships. Accounts of Chemical Research, 2009, 42(1): 57.10.1021/ar800022m ↗
14. SUN L, WANG Q, MA M, et al. Etching-assisted synthesis of single atom Ni-tailored Pt nanocatalyst enclosed by high-index facets for active and stable oxygen reduction catalysis. Nano Energy, 2022, 103: 107800.10.1016/j.nanoen.2022.107800 ↗
15. STAMENKOVIC V R, MUN B S, ARENZ M, et al. Trends in electrocatalysis on extended and nanoscale Pt-bimetallic alloy surfaces. Nature Materials, 2007, 6(3): 241.10.1038/nmat1840 ↗
16. WANG X X, HWANG S, PAN Y T, et al. Ordered Pt3Co intermetallic nanoparticles derived from metal-organic frameworks for oxygen reduction. Nano Letters, 2018, 18(7): 4163.10.1021/acs.nanolett.8b00978 ↗
17. XU W C, ZHANG Z M, YANG C H, et al. Promotion mechanism of PtCo intermetallic ordered alloys in oxygen reduction reaction and its application in fuel cells. Electrochemistry Communications, 2023, 152: 107516.10.1016/j.elecom.2023.107516 ↗
18. ZHANG C, CHEN Z, YANG H, et al. Surface-structure tailoring of dendritic PtCo nanowires for efficient oxygen reduction reaction. Journal of Colloid and Interface Science, 2023, 652: 1597.10.1016/j.jcis.2023.08.121 ↗
19. TETTEH E B, GYAN-BARIMAH C, LEE H Y, et al. Strained Pt(221) facet in a PtCo@Pt-rich catalyst boosts oxygen reduction and hydrogen evolution activity. ACS Applied Materials & Interfaces, 2022, 14(22): 25246.10.1021/acsami.2c00398 ↗
20. DONG J C, SU M, BRIEGA-MARTOS V, et al. Direct in situ Raman spectroscopic evidence of oxygen reduction reaction intermediates at high-index Pt(hkl) surfaces. Journal of the American Chemical Society, 2020, 142(2): 715.10.1021/jacs.9b12803 ↗
21. HUANG L, LIU M, LIN H, et al. Shape regulation of high-index facet nanoparticles by dealloying. Science, 2019, 365(6458): 1159.10.1126/science.aax5843 ↗
22. KRESSE G, FURTHMÜLLER J. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set. Computational Materials Science, 1996, 6(1): 15.10.1016/0927-0256(96)00008-0 ↗
23. PERDEW J P, BURKE K, ERNZERHOF M. Generalized gradient approximation made simple. Physical Review Letters, 1996, 77(18): 3865.10.1103/PhysRevLett.77.3865 ↗
24. GRIMME S, ANTONY J, EHRLICH S, et al. A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu. Journal of Chemical Physics, 2010, 132(15): 154104.10.1063/1.3382344 ↗
25. KRESSE G, JOUBERT D. From ultrasoft pseudopotentials to the projector augmented-wave method. Physical Review B, 1999, 59(3): 1758.10.1103/PhysRevB.59.1758 ↗
26. LI K, LI Y, WANG Y, et al. The oxygen reduction reaction on Pt(111) and Pt(100) surfaces substituted by subsurface Cu: a theoretical perspective. Journal of Materials Chemistry A, 2015, 3(21): 11444.10.1039/C5TA01017A ↗
27. ZHU Y, WANG Z. Tuning the N coordination environment of Ir single-atom-catalyst for highly efficient ORR and OER: a computational study. Catalysis Letters, 2024, 154(5): 2464.10.1007/s10562-023-04490-0 ↗
28. ZHANG X, LIU X, WU D, et al. Self-assembly intermetallic PtCu3 core with high-index faceted Pt shell for high-efficiency oxygen reduction. Nano Letters, 2024, 24(10): 3213.10.1021/acs.nanolett.4c00111 ↗
29. KAN D, WANG D, ZHANG X, et al. Rational design of bifunctional ORR/OER catalysts based on Pt/Pd-doped Nb2CT2 MXene by first-principles calculations. Journal of Materials Chemistry A, 2020, 8(6): 3097.10.1039/C9TA12255A ↗
30. NØRSKOV J K, ROSSMEISL J, LOGADOTTIR A, et al. Origin of the overpotential for oxygen reduction at a fuel-cell cathode. Journal of Physical Chemistry B, 2004, 108(46): 17886.10.1021/jp047349j ↗
31. HAMMER B, NØRSKOV J K. Electronic factors determining the reactivity of metal surfaces. Surface Science, 1995, 343(3): 211.10.1016/0039-6028(96)80007-0 ↗
32. MAVRIKAKIS M, HAMMER B, NØRSKOV J K. Effect of strain on the reactivity of metal surfaces. Physical Review Letters, 1998, 81(13): 2819.10.1103/PhysRevLett.81.2819 ↗
33. KITCHIN J R, NØRSKOV J K, BARTEAU M A, et al. Modification of the surface electronic and chemical properties of Pt(111) by subsurface 3d transition metals. Journal of Chemical Physics, 2004, 120(21): 10240.10.1063/1.1737365 ↗
34. TIAN N, ZHOU Z Y, SUN S G. Platinum metal catalysts of high- index surfaces: from single-crystal planes to electrochemically shape-controlled nanoparticles. Journal of Physical Chemistry C, 2008, 112(50): 19801.10.1021/jp804051e ↗
35. VAN HOVE M A, SOMORJAI G A. A new microfacet notation for high-Miller-index surfaces of cubic materials with terrace, step and kink structures. Surface Science, 1980, 92(2/3): 489.10.1016/0039-6028(80)90219-8 ↗
36. LANG B, JOYNER R W, SOMORJAI G A. Low energy electron diffraction studies of chemisorbed gases on stepped surfaces of platinum. Surface Science, 1972, 30(2): 454.10.1016/0039-6028(72)90012-X ↗
37. SHENG T, LIN W F, SUN S G. Elucidation of the surface structure-selectivity relationship in ethanol electro-oxidation over platinum by density functional theory. Physical Chemistry Chemical Physics, 2016, 18(23): 15501.10.1039/C6CP02484J ↗
38. ZHANG B W, SHENG T, WANG Y X, et al. Platinum-cobalt bimetallic nanoparticles with Pt skin for electro-oxidation of ethanol. ACS Catalysis, 2017, 7(1): 892.10.1021/acscatal.6b03021 ↗
39. WANG C, CAI D, LIU B, et al. Ethanol-sensing performance of tin dioxide octahedral nanocrystals with exposed high-energy {111} and {332} facets. Journal of Materials Chemistry A, 2014, 2(27): 10623.10.1039/c4ta00844h ↗
40. BARICUATRO J H, KIM Y G, TSANG C F, et al. Reprint of “Selective conversion of CO into ethanol on Cu(511) surface reconstructed from Cu(pc): operando studies by electrochemical scanning tunneling microscopy, mass spectrometry, quartz crystal nanobalance, and infrared spectroscopy”. Journal of Electroanalytical Chemistry, 2020, 875: 114757.10.1016/j.jelechem.2020.114757 ↗
41. WEI L, MAO Y J, LIU F, et al. Concave cubic Pt-Sm alloy nanocrystals with high-index facets and enhanced electrocatalytic ethanol oxidation. ACS Applied Energy Materials, 2019, 2(10): 7204.10.1021/acsaem.9b01168 ↗
42. BOWKER M, KING D A. Oxygen diffusion on tungsten single crystal surfaces: secondary electron emission studies. Surface Science, 1980, 94(2/3): 564.10.1016/0039-6028(80)90027-8 ↗
43. XUE F, GUO X, MIN B, et al. Unconventional high-index facet of iridium boosts oxygen evolution reaction: how the facet matters. ACS Catalysis, 2021, 11(13): 8239.10.1021/acscatal.1c01867 ↗
44. MA Y, BALBUENA P B. Pt surface segregation in bimetallic Pt3M alloys: a density functional theory study. Surface Science, 2008, 602(1): 107.10.1016/j.susc.2007.09.052 ↗
45. ZENG X M, HUANG R, SHAO G F, et al. High-index-faceted platinum nanoparticles: insights into structural and thermal stabilities and shape evolution from atomistic simulations. Journal of Materials Chemistry A, 2014, 2(29): 11480.10.1039/C4TA01731E ↗
46. WANG H, AN W, LIU X, et al. Oxygen reduction reaction on Pt(111), Pt(221), and Ni/Au1Pt3(221) surfaces: probing scaling relationships of reaction energetics and interfacial composition. Chemical Engineering Science, 2018, 184: 239.10.1016/j.ces.2018.03.054 ↗
47. ZHU Q, SAIDI W A, YANG J C. Step-edge directed metal oxidation. Journal of Physical Chemistry Letters, 2016, 7(13): 2530.10.1021/acs.jpclett.6b00895 ↗
48. LIU S, HUANG S. The role of interface charge transfer on Pt based catalysts for water splitting. International Journal of Hydrogen Energy, 2018, 43(32): 15225.10.1016/j.ijhydene.2018.06.107 ↗
49. RAJKAMAL A, KIM H. Theoretical verification on adsorptive removal of caffeine by carbon and nitrogen-based surfaces: role of charge transfer, π electron occupancy, and temperature. Chemosphere, 2023, 339: 139667.10.1016/j.chemosphere.2023.139667 ↗
50. YAN T, HOU H, WU C, et al. Unraveling the molecular mechanism for enhanced gas adsorption in mixed-metal MOFs via solid-state NMR spectroscopy. Proceedings of the National Academy of Sciences, 2024, 121(6):e2312959121.10.1073/pnas.2312959121 ↗
51. NØRSKOV J K, STUDT F, ABILD-PEDERSEN F, et al. Fundamental concepts in heterogeneous catalysis. Angewandte Chemie International Edition, 2015, 54(36): 10404.10.1002/anie.201506018 ↗
52. STEPHENS I E L, BONDARENKO A S, GRØNBJERG U, et al. Understanding the electrocatalysis of oxygen reduction on platinum and its alloys. Energy & Environmental Science, 2012, 5(5): 6744.10.1039/c2ee03590a ↗
53. GREELEY J, STEPHENS I E L, BONDARENKO A S, et al. Alloys of platinum and early transition metals as oxygen reduction electrocatalysts. Nature Chemistry, 2009, 1(7): 552.10.1038/nchem.367 ↗
54. CALLE-VALLEJO F, TYMOCZKO J, COLIC V, et al. Finding optimal surface sites on heterogeneous catalysts by counting nearest neighbors. Science, 2015, 350(6257): 185.10.1126/science.aab3501 ↗
55. CALLE-VALLEJO F, LOFFREDA D, KOPER M T M, et al. Introducing structural sensitivity into adsorption-energy scaling relations by means of coordination numbers. Nature Chemistry, 2015, 7(5): 403.10.1038/nchem.2226 ↗
56. YUE J, DU Z, SHAO M.Mechanisms of enhanced electrocatalytic activity for oxygen reduction reaction on high-index platinum n(111)-(111) surfaces. Journal of Physical Chemistry Letters, 2015, 6(17): 3346.10.1021/acs.jpclett.5b01345 ↗