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Gas sensing and capturing based on two‐dimensional layered materials: Overview from theoretical perspective
Author(s) -
Tang Xiao,
Du Aijun,
Kou Liangzhi
Publication year - 2018
Publication title -
wiley interdisciplinary reviews: computational molecular science
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.126
H-Index - 81
eISSN - 1759-0884
pISSN - 1759-0876
DOI - 10.1002/wcms.1361
Subject(s) - silicene , phosphorene , germanene , nanotechnology , graphene , perspective (graphical) , computer science , materials science , data science , artificial intelligence
Toxic gas detection and capture are two important topics, which are highly related with human health and environments. Recently, theoretical simulations based on first‐principles calculations have suggested two‐dimensional (2D) materials to be as ideal candidates for gas sensing and capturing due to the large surface–volume ratio and reactive surface. Starting from graphene, which was firstly proposed for 2D gas sensing, the family currently has been extended to transition metal dichalcogenides, phosphorene, silicene, germanene, MXene, and so on. In this review, we give a comprehensive overview of recent progress in computational investigations of 2D gas sensing/capture materials. We then offer perspectives on possible directions for further fundamental exploration of gas sensor and caption based on 2D materials, which are expected to offer tremendous new opportunities for future research and development. This article is categorized under: Structure and Mechanism > Computational Materials Science