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

被引：4

作者：

Wang, Yonghu ^{[1
]}

Lei, Shuangying ^{[1
]}

Gao, Ran ^{[1
]}

Sun, Xiaolong ^{[1
]}

Chen, Jie ^{[1
]}

机构：

[1] Southeast Univ, Key Lab Microelect Syst, Minist Educ, Nanjing 210096, Peoples R China

来源：

SCIENTIFIC REPORTS | 2021年 / 11卷 / 01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; SO2; CARBON; EMISSION; IMPACT; SENSOR;

D O I：

10.1038/s41598-021-97626-4

中图分类号：

O [数理科学和化学]; P [天文学、地球科学]; Q [生物科学]; N [自然科学总论];

学科分类号：

07 ; 0710 ; 09 ;

摘要：

Based on first-principles calculation, the adsorption of sulfur-based gas molecules (H2S, SO2, SO3) 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 H2S on Tl-decorated phosphorene. Meanwhile, the adsorption energy (E-ads) shows the trend of E-ads(H2S) < E-ads(SO2) < E-ads(SO3) 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.

引用

页数：13

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