Effect of metal decoration on sulfur-based gas molecules adsorption on phosphorene

• Published in: Scientific reports Vol. 11; no. 1; pp. 18179 - 13
• Main Authors: Wang, Yonghu, Lei, Shuangying, Gao, Ran, Sun, Xiaolong, Chen, Jie
• Format: Journal Article
• Language: English
• Published: London Nature Publishing Group UK 13.09.2021; Nature Publishing Group; Nature Portfolio
• Subjects: 639/301/1034; 639/301/357; 639/301/357/1018; 639/301/357/995; Adsorption; Humanities and Social Sciences; Hydrogen sulfide; Metals; multidisciplinary; Science; Science (multidisciplinary); Sulfur; Sulfur dioxide
• ISSN: 2045-2322; 2045-2322
• DOI: 10.1038/s41598-021-97626-4

Based on first-principles calculation, the adsorption of sulfur-based gas molecules (H 2 S, SO 2 , SO 3 ) on various metal-decorated phosphorenes is researched systematically. Eleven metals (Li, Na, K, Rb, Cs, Ca, Sr, Ba, Ni, La, Tl) which can avoid the formation of clusters on the phosphorene are considered. Noticeably, all metal decorations can enhance the adsorption strength of phosphorene to sulfur-based gas molecules except for H 2 S on Tl-decorated phosphorene. Meanwhile, the adsorption energy ( E ads ) shows the trend of E ads (H 2 S) <  E ads (SO 2 ) <  E ads (SO 3 ) for the same metal decoration case. In addition, some metal-decorated phosphorene systems exhibit intriguing magnetic and electrical variation after sulfur-based gas molecule adsorptions, indicating that these systems are promising to be candidates for the detection and removal of sulfur-based gas molecules.