A theoretical simulation on the catalytic oxidation of CO on Pt/graphene

被引：309

作者：

Tang, Yanan ^{[1
]}

Yang, Zongxian ^{[1
,2
]}

Dai, Xianqi ^{[1
,2
]}

机构：

[1] Henan Normal Univ, Coll Phys & Informat Engn, Xinxiang 453007, Henan, Peoples R China

[2] Henan Key Lab Photovolta Mat, Xinxiang 453007, Peoples R China

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2012年 / 14卷 / 48期

基金：

中国国家自然科学基金;

关键词：

ENHANCED ELECTROCATALYTIC ACTIVITY; TOTAL-ENERGY CALCULATIONS; ELASTIC BAND METHOD; CARBON NANOTUBES; METAL ATOMS; GRAPHENE; NANOSTRUCTURES; IMPURITIES; REDUCTION; CLUSTER;

D O I：

10.1039/c2cp41441d

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 catalytic oxidation of CO on Pt/X-graphene (X = "pri" for pristine-or "SV" for defective-graphene with a single vacancy) is investigated using the first-principles method based on density functional theory. In contrast to a Pt atom on pristine graphene, a vacancy defect in graphene strongly stabilizes a single Pt adatom and makes the Pt adatom more positively charged, which helps to weaken the CO adsorption and facilitates the O-2 adsorption, thus enhancing the activity for CO oxidation and alleviating the CO poisoning of the platinum catalysts. The CO oxidation reaction on Pt/SV-graphene has a low energy barrier (0.58 eV) by the Langmuir-Hinshelwood (LH) reaction (CO + O-2 -> OOCO -> CO2 + O-ads) which is followed by the Eley-Rideal (ER) reaction with an energy barrier of 0.59 eV (CO + O-ads -> CO2). The results validate the reactivity of catalysts on the atomic-scale and initiate a clue for fabricating carbon-based catalysts with low cost and high activity.

引用

页码：16566 / 16572

页数：7

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