Interfacial interactions and structures of imidazolium-based ionic liquids on black phosphorus surface from first-principles

• Published in: Journal of molecular liquids Vol. 335; p. 116562
• Main Authors: Lu, Yunxiang, Hong, Yumei, Xu, Zhijian, Liu, Honglai
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01.08.2021
• Subjects: Adsorption; Alkyl chains; Black phosphorus; Interfacial interactions; Ionic liquids; Ionic liquids; Alkyl chains; Adsorption; Interfacial interactions; Black phosphorus

•The interaction between imidazolium-based ILs and the BP surface was studied via first-principles calculations.•The adsorption of ILs on BP is governed by the interplay of strong electrostatic interactions and weak vdW forces.•The alkyl chain length in the cation acts as a significant role in tunin...