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
收藏
页码：3957 / 3965
页数：9
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