DFT study on ORR catalyzed by bimetallic Pt-skin metals over substrates of Ir, Pd and Au

IF 9.9 2区 材料科学 Q1 Engineering Nano Materials Science Pub Date : 2023-09-01 DOI:10.1016/j.nanoms.2021.06.002
Xueqiang Qi , Tingting Yang , Pingbo Li , Zidong Wei
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引用次数: 11

Abstract

Bimetallic Pt-skin catalyst is a class of near-surface alloy (NSA) that owns a high degree of control over composition. Herein, density functional theory (DFT) is used to calculate the energetics of oxygen reduction reaction (ORR) on Pt-skin over Ir, Pd and Au substrates. A Brønsted-Evans-Polanyi (BEP) relationship can be determined for the oxygen molecule dissociation. The binding energy of both atomic oxygen and hydroxyl radical is found to correlate well with the d band center of Pt-skin atoms. Their catalytic activities show the volcano relationship as the positions of each substrate in the periodic table. The effect of surface strain, band structure and charge transfer on the d band center is well studied, and it can be found that the surface strain effect plays a dominant role for all Pt-skin catalysts. Ir substrate makes the d band center of Pt-skin go far away from the Fermi level, while Au substrate makes it move towards the Fermi level. Being different from both Ir and Au, Pd substrate makes the d band center of Pt-skin comparable with the monometallic Pt.

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Ir、Pd和Au双金属表面金属催化ORR的DFT研究
双金属Pt皮催化剂是一类对组成具有高度控制性的近表面合金(NSA)。本文使用密度泛函理论(DFT)计算了Ir、Pd和Au衬底上Pt皮上氧还原反应(ORR)的能量学。可以确定氧分子离解的Brønsted-Evans-Polanyi(BEP)关系。发现原子氧和羟基自由基的结合能与Pt皮原子的d带中心有很好的相关性。它们的催化活性将火山关系显示为元素周期表中每个基质的位置。研究了表面应变、能带结构和电荷转移对d带中心的影响,发现表面应变效应在所有Pt皮催化剂中起主导作用。Ir衬底使Pt皮的d带中心远离费米能级,Au衬底使其向费米能级移动。与Ir和Au不同,Pd衬底使Pt皮的d带中心与单金属Pt相当。
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来源期刊
Nano Materials Science
Nano Materials Science Engineering-Mechanics of Materials
CiteScore
20.90
自引率
3.00%
发文量
294
审稿时长
9 weeks
期刊介绍: Nano Materials Science (NMS) is an international and interdisciplinary, open access, scholarly journal. NMS publishes peer-reviewed original articles and reviews on nanoscale material science and nanometer devices, with topics encompassing preparation and processing; high-throughput characterization; material performance evaluation and application of material characteristics such as the microstructure and properties of one-dimensional, two-dimensional, and three-dimensional nanostructured and nanofunctional materials; design, preparation, and processing techniques; and performance evaluation technology and nanometer device applications.
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