Catalytic activity trends from pure Pd nanoclusters to M@PdPt (M = Co, Ni, and Cu) core-shell nanoclusters for the oxygen reduction reaction: A first-principles analysis
作者： H. Cruz-Martínez , M.M. Tellez-Cruz , O. Solorza-Feria , P. Calaminici , D.I. Medina
DOI: 10.1016/J.IJHYDENE.2019.08.245
关键词:
摘要: Abstract The trends of the catalytic activity toward oxygen reaction reduction (ORR) from Pd44 nanoclusters to M6@Pd30Pt8 (M = Co, Ni, and Cu) core-shell was investigated using auxiliary density functional theory. adsorption energies O OH were computed as predictors ORR following tendency electrocatalytic computed: Pt44 ≈ M6@Pd30Pt8 > M6@Pd38 > Pd44. In addition, O2 on Ni6@Pd30Pt8 Pt44 investigated, finding an elongation O–O bond length when is adsorbed nanoclusters, suggesting that activated. Finally, stabilities M6@Pd38 analyzed both in vacuum oxidative environment. From calculated segregation for bimetallic trimetallic vacuum, it can be clearly observed M atoms prefer center nanoclusters. Nevertheless, with oxidizing environment tend decrease compared their counterparts which suggests environment, may segregate surface
sci-hub.se 参考文章(51)
Jianxiu Zhu, Ping Cheng, Ning Wang, Shiping Huang, Insight into the structural and electronic properties of Pd55−Ni (n= 0–55) clusters: A density functional theory study Computational and Theoretical Chemistry. ,vol. 1071, pp. 9- 17 ,(2015) , 10.1016/J.COMPTC.2015.08.010
J. Ulises Reveles, Andreas M. Köster, Geometry optimization in density functional methods. Journal of Computational Chemistry. ,vol. 25, pp. 1109- 1116 ,(2004) , 10.1002/JCC.20034
Manoj B. Gawande, Anandarup Goswami, Tewodros Asefa, Huizhang Guo, Ankush V. Biradar, Dong-Liang Peng, Radek Zboril, Rajender S. Varma, Core–shell nanoparticles: synthesis and applications in catalysis and electrocatalysis Chemical Society Reviews. ,vol. 44, pp. 7540- 7590 ,(2015) , 10.1039/C5CS00343A
B. I. Dunlap, J. W. D. Connolly, J. R. Sabin, On first‐row diatomic molecules and local density models Journal of Chemical Physics. ,vol. 71, pp. 4993- 4999 ,(1979) , 10.1063/1.438313
Deli Wang, Huolin L. Xin, Yingchao Yu, Hongsen Wang, Eric Rus, David A. Muller, Hector D. Abruña, Pt-Decorated PdCo@Pd/C Core−Shell Nanoparticles with Enhanced Stability and Electrocatalytic Activity for the Oxygen Reduction Reaction Journal of the American Chemical Society. ,vol. 132, pp. 17664- 17666 ,(2010) , 10.1021/JA107874U
John P. Perdew, Kieron Burke, Matthias Ernzerhof, Generalized Gradient Approximation Made Simple Physical Review Letters. ,vol. 77, pp. 3865- 3868 ,(1996) , 10.1103/PHYSREVLETT.77.3865
Juan Zhao, Arindam Sarkar, Arumugam Manthiram, Synthesis and characterization of Pd-Ni nanoalloy electrocatalysts for oxygen reduction reaction in fuel cells Electrochimica Acta. ,vol. 55, pp. 1756- 1765 ,(2010) , 10.1016/J.ELECTACTA.2009.10.061
Patrizia Calaminici, Florian Janetzko, Andreas M Köster, Roberto Mejia-Olvera, Bernardo Zuniga-Gutierrez, None, Density functional theory optimized basis sets for gradient corrected functionals: 3d transition metal systems. Journal of Chemical Physics. ,vol. 126, pp. 044108- 044108 ,(2007) , 10.1063/1.2431643
Andreas M. Köster, J. Ulises Reveles, Jorge M. del Campo, Calculation of exchange-correlation potentials with auxiliary function densities The Journal of Chemical Physics. ,vol. 121, pp. 3417- 3424 ,(2004) , 10.1063/1.1771638
Yanxing Zhang, Zongxian Yang, Meng Wu, Highly efficient Pd-based core–shell nanowire catalysts for O2 dissociation Physical Chemistry Chemical Physics. ,vol. 16, pp. 20532- 20536 ,(2014) , 10.1039/C4CP02662D