2018
DOI: 10.1002/aoc.4486
|View full text |Cite
|
Sign up to set email alerts
|

The effect of electric field and Al doping on the sensitivity of hexa‐peri‐hexabenzocoronene nanographene to chloropicrin

Abstract: It has been previously reported that the recently synthesized hexa‐peri‐hexabenzocoronene (HBC) nanographene cannot detect toxic chloropicrin (CP) gas. To overcome this problem, we examined the effect of Al doping and applying an electric field on the sensitivity of HBC towards CP gas by means of density functional theory calculations. We found that the Al‐doping process significantly increases the adsorption energy of CP gas from −7.1 to −39.9 kcal mol−1 but decreases the sensitivity of HBC. By applying an el… Show more

Help me understand this report

Search citation statements

Order By: Relevance

Paper Sections

Select...

Citation Types

0
0
0

Year Published

2020
2020
2023
2023

Publication Types

Select...
5

Relationship

0
5

Authors

Journals

citations
Cited by 11 publications
references
References 71 publications
0
0
0
Order By: Relevance