Adsorption of gas molecules on Gd@Aun (n = 14, 15) clusters and their implication for molecule sensors. Issue 32 (14th March 2016)

• Record Type: Journal Article
• Authors: Yong, Yongliang; Li, Xiaohong; Zhou, Qingxiao; Su, Xiangying; Li, Tongwei; Cui, Hongling; Lv, Shijie
• Is Part Of: RSC advances. Volume 6:Issue 32(2016)
• Page Start: 26809
• Page End: 26816
• Publication Date: 2016-03-14
• Subjects: Chemistry -- Periodicals; 540.5
• DOI: 10.1039/c6ra01136e
• Languages: English
• ISSNs: 2046-2069

Abstract

Abstract : The Gd@Au15 cluster as an excellent gas sensor for NO and NO2 detection. Abstract : First-principles calculations are performed to study the adsorption of CO, NO, NO2, O2, CO2, N2, and H2 O molecules on Gd@Au n ( n = 14, 15) clusters. The adsorption geometries, adsorption energies, charge transfer, and electronic properties are obtained. We find that the toxic molecules (CO, NO, and NO2 ) are chemically adsorbed on the Gd@Au n ( n = 14, 15) clusters with strong binding, and this can lead to finite charge transfer, while other common molecules (O2, CO2, N2, and H2 O) are physisorbed on the Gd@Au n ( n = 14, 15) clusters, expect for O2 molecules on the Gd@Au14 cluster. The electronic properties of the Gd@Au n ( n = 14, 15) clusters are significantly influenced by NO and NO2 adsorption, especially their electric conductivity. Furthermore, for the Gd@Au15 cluster, it is found that the adsorption energy ( E ads ) of −0.498 eV for NO and −0.725 eV for NO2 corresponds to recovery times of about 7 × 10 −12 and 11.8 s, respectively, indicating that the Gd@Au15 cluster should be a good NO and NO2 sensor with quick response and short recovery time. However, the very strong adsorption of NO and NO2 on the Gd@Au14 cluster ( E ads ≥ 1.00 eV) makes desorption difficult. Therefore, the Gd@Au15 cluster can be expected to be an excellent gas sensor for NO and NO2 detection.