A First-principles Investigation of The Adsorption of CO and NO Molecules on Germanene

被引：5
作者：
Al Fauzan, M. R. [1 ]
Astuti, W. D. [1 ]
Al Fauzan, G. [1 ]
Sholihun [2 ]
机构：
[1] Univ Gadjah Mada, Vocat Collage, Dept Elect Engn & Informat, Bulaksumur Yogyakarta 55281, Indonesia
[2] Univ Gadjah Mada, Fac Math & Nat Sci, Dept Phys, Bulaksumur Yogyakarta 55281, Indonesia
来源：
5TH INTERNATIONAL CONFERENCE ON ADVANCED MATERIALS SCIENCES AND TECHNOLOGY (ICAMST 2017) | 2018年 / 367卷
关键词：
CO molecule; electron density; germanene; NO molecule; SUPERCRITICAL-FLUID EXTRACTION;
D O I：
10.1088/1757-899X/367/1/012051
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
The adsorption of common pollutant gases on germanene is investigated using first-principles calculation by means of density functional theory. In this work, CO and NO molecules are used as pollutant gases. Our calculation results show that CO molecule is physisorbed on germanene, while NO molecule is chemisorbed since it opens band gap of germanene at the Dirac point. To investigate the mechanism of the adsorption process, we calculate the transfer of charges between germanene and gas molecules. In order to obtain understanding into the transformation of electron density upon the adsorption processes, Mulliken analysis is used to evaluate atomic charge of each atom. We found that electron charge of NO molecule obviously increased due to adsorption process, while CO molecule slightly increased.
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页数：6
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