Alloy and media effects on the ethanol partial oxidation catalyzed by bimetallic Pt6M (M = Co, Ni, Cu, Zn, Ru, Rh, Pd, Sn, Re, Ir, and Pt)

被引：2

作者：

Lu, Nan ^{[1
]}

Wang, Yixuan ^{[2
]}

机构：

[1] Shandong Agr Univ, Coll Chem & Mat Sci, Shandong 271018, Peoples R China

[2] Albany State Univ, Dept Chem & Forens Sci, Albany, GA 31705 USA

来源：

COMPUTATIONAL AND THEORETICAL CHEMISTRY | 2023年 / 1228卷

基金：

中国国家自然科学基金;

关键词：

Adsorption; Dehydrogenation; Electro-oxidation; Bimetallic particles; Density functional theory; ELECTROCATALYTIC ACTIVITY; TIN OXIDE; AB-INITIO; CARBON; NANOPARTICLES; ADSORPTION; DEHYDROGENATION; DECOMPOSITION;

D O I：

10.1016/j.comptc.2023.114252

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：

The adsorption and dehydrogenation of ethanol over bimetallic clusters Pt6M (M = Co, Ni, Cu, Zn, Ru, Rh, Pd, Sn, Re, Ir, and Pt) have been investigated with the density functional theory. The fully optimized Pt6M are used to model the catalyst surfaces of bimetallic nanoparticles. The reaction potential energy profile contains two adsorption modes and three dehydrogenation paths. For all Pt6M, the CH3CH2O*H adsorption is more favorable than CH3CH*2OH*. The hydroxyl dissociation is more advantageous than & alpha;-hydrogen dissociation from both kinetics and thermodynamics. Compared with Pt alone, Re and Ru are predicted to involve positive alloy effect enhancing the adsorption of ethanol and lowering the dehydrogenation barrier. However, Sn and Zn are not suitable for ethanol electro-oxidation. The conclusion is also confirmed by charge transfer and electron density on frontier molecular orbitals. Media effects are simulated via addition of one H2O and OH- in different adsorption modes with medium assistance.

引用

页数：9

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