Stability and catalytic properties of Pt-Ni clusters supported on pyridinic N-doped graphene nanoflakes: an auxiliary density functional theory study

被引：6
作者：
Cruz-Martinez, H. [1 ]
Rojas-Chavez, H. [2 ]
Valdes-Madrigal, M. A. [3 ]
Lopez-Sosa, L. [4 ]
Calaminici, P. [4 ]
机构：
[1] Tecnol Nacl Mexico, Inst Tecnol Valle Etla, Abasolo S-N, Oaxaca 68230, Oaxaca, Mexico
[2] Tecnol Nacl Mexico, Inst Tecnol Tlahuac II, Camino Real 625, Mexico City 13508, DF, Mexico
[3] Tecnol Nacl Mexico, Inst Tecnol Super Ciudad Hidalgo, Av Ingn Carlos Rojas Gutierrez 2120, Valle De La Herradura 61100, Michoacan, Mexico
[4] CINVESTAV, Dept Quim, Av Inst Politecn Nacl 2508, Mexico City 07360, DF, Mexico
来源：
THEORETICAL CHEMISTRY ACCOUNTS | 2022年 / 141卷 / 09期
关键词：
Pt-Ni clusters; Doped graphene; ADFT calculations; Stability; Reactivity; Adsorption energy; GENERALIZED GRADIENT APPROXIMATION; OXYGEN REDUCTION REACTION; QUANTUM DOTS; DFT; ELECTROCATALYSTS; REACTIVITY; SURFACE; CIRCUMCORONENE; NANOPARTICLES; EXCHANGE;
D O I：
10.1007/s00214-022-02904-7
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
A first-principles theoretical study employing auxiliary density functional theory was performed to investigate the stability and catalytic activity of Pt4-nNin (n = 0-3) clusters supported on pyridinic N-3-doped graphene (PNG) nanoflakes. First, the stability of the tetrahedral Pt4-nNin (n = 0-3) clusters supported on PNG nanoflakes was investigated. After, the O adsorption on Pt4-nNin (n = 0-3) clusters supported on PNG nanoflakes was studied as prototype systems to investigate the catalytic activity of PtNi alloy clusters supported on PNG nanoflakes for the oxygen reduction reaction (ORR). The computed interaction energy between the Pt4-nNin (n = 1-3) clusters and the PNG nanoflakes is higher than the one of the Pt-4 cluster supported on the PNG nanoflake. According to the obtained oxygen adsorption energies, Pt4-nNin (n = 1-3) alloy clusters supported on PNG nanoflakes could be better candidates for the ORR than the Pt-4 cluster supported on PNG nanoflakes.
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页数：7
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