CO Adsorption on Metal-Decorated Phosphorene

被引：29

作者：

Lei, Shuang Ying ^{[1
]}

Yu, Zhi Yuan ^{[1
]}

Shen, Hai Yun ^{[1
]}

Sun, Xiao Long ^{[1
]}

Wan, Neng ^{[1
]}

Yu, Hong ^{[1
]}

机构：

[1] Southeast Univ, Minist Educ, Key Lab Microelectromech Syst, Nanjing 210096, Jiangsu, Peoples R China

来源：

ACS OMEGA | 2018年 / 3卷 / 04期

基金：

美国国家科学基金会; 中国国家自然科学基金;

关键词：

TOTAL-ENERGY CALCULATIONS; BLACK PHOSPHORUS; SEMICONDUCTOR;

D O I：

10.1021/acsomega.8b00133

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Using first principle calculations, we have investigated the adsorption of CO gas on various metal-decorated phosphorene. Almost all of the metals were considered to decorate phosphorene. By comparing binding energy (E-b) and cohesive energy (E-c), only 10 metals (Li, Na, K, Rb, Cs, Ca, Sr, Ba, Pd, and La) can stably decorate phosphorene and avoid clustering. CO adsorptions on these metal-decorated systems were calculated, and the mechanism of interaction between CO and metal atoms was analyzed in detail. E-a shows a significant improvement after metal decoration, excerpt for Rb and Cs. The results imply that Li-, Na-, K-, Ca-, Sr-, Ba-, and La-decorated phosphorene could be used as CO elimination or reversible CO storage.

引用

页码：3957 / 3965

页数：9

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