期刊
NANOMATERIALS
卷 12, 期 12, 页码 -出版社
MDPI
DOI: 10.3390/nano12122046
关键词
single atom absorbents; Ag atom; adsorptive desulfurization; hexagonal boron nitride; density functional theory
类别
资金
- National Natural Science Foundation of China [22078135, 21808092, 21978119]
- Guizhou basic research project [ZK [2022]561]
This study investigates the mechanisms of adsorptive desulfurization over a single Ag atom supported on defective hexagonal boron nitride nanosheets. The results show that the Ag atom can be anchored onto the h-BN nanosheets and exhibit enhanced adsorption capacity for thiophenic compounds primarily by the S-Ag bond with pi-pi interaction maintaining. The SAAs also demonstrate high selectivity to 4,6-DMDBT with strong interaction energy.
Single atom adsorbents (SAAs) are a novel class of materials that have great potential in various fields, especially in the field of adsorptive desulfurization. However, it is still challenging to gain a fundamental understanding of the complicated behaviors on SAAs for adsorbing thiophenic compounds, such as 1-Benzothiophene (BT), Dibenzothiophene (DBT), and 4,6-Dimethyldibenzothiophene (4,6-DMDBT). Herein, we investigated the mechanisms of adsorptive desulfurization over a single Ag atom supported on defective hexagonal boron nitride nanosheets via density functional theory calculations. The Ag atom can be anchored onto three typical sites on the pristine h-BN, including the monoatomic defect vacancy (B-vacancy and N-vacancy) and the boron-nitrogen diatomic defect vacancy (B-N-divacancy). These three Ag-doped hexagonal boron nitride nanosheets all exhibit enhanced adsorption capacity for thiophenic compounds primarily by the S-Ag bond with pi-pi interaction maintaining. Furthermore, from the perspective of interaction energy, all three SAAs show a high selectivity to 4,6-DMDBT with the strong interaction energy (-33.9 kcal mol(-1), -29.1 kcal mol(-1), and -39.2 kcal mol(-1), respectively). Notably, a little charge transfer demonstrated that the dominant driving force of such S-Ag bond is electrostatic interaction rather than coordination effect. These findings may shed light on the principles for modeling and designing high-performance and selective SAAs for adsorptive desulfurization.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据