CO Adsorption on Metal-Decorated Phosphorene | Zendy

Shuangying Lei | Zendy; Zhi Yuan Yu | Zendy; Hai Yun Shen | Zendy; Xiao Long Sun | Zendy; Neng Wan | Zendy; Hong Yu | Zendy

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CO Adsorption on Metal-Decorated Phosphorene

Author(s) -

Shuangying Lei,

Zhi Yuan Yu,

Hai Yun Shen,

Xiao Long Sun,

Neng Wan,

Hong Yu

Publication year - 2018

Publication title -

acs omega

Language(s) - Uncategorized

Resource type - Journals

SCImago Journal Rank - 0.779

H-Index - 40

ISSN - 2470-1343

DOI - 10.1021/acsomega.8b00133

Subject(s) - phosphorene , metal , adsorption , binding energy , materials science , inorganic chemistry , chemical physics , chemistry , nanotechnology , atomic physics , metallurgy , physics , monolayer

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.

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