Quantum chemical description of formaldehyde (HCHO), acetaldehyde (CH3CHO) and propanal (CH3CH2CHO) pollutants adsorption behaviors onto the bowl-shaped B-36 nanosheet | Health & Environmental Research Online (HERO)

Health & Environmental Research Online (HERO)

Print Feedback Export to File

This record has one attached file:

Citation
Tags

HERO ID

4457815

Reference Type

Journal Article

Title

Quantum chemical description of formaldehyde (HCHO), acetaldehyde (CH3CHO) and propanal (CH3CH2CHO) pollutants adsorption behaviors onto the bowl-shaped B-36 nanosheet

Author(s)

Mohsenpour, Z; Shakerzadeh, E; Zare, M

Year

2017

Is Peer Reviewed?

Yes

Journal

Adsorption
ISSN: 0929-5607
EISSN: 1572-8757

Volume

Issue

7-8

Page Numbers

1041-1053

DOI

10.1007/s10450-017-9913-2

Web of Science Id

WOS:000415206100012

URL

https://www.scopus.com/inward/record.uri?eid=2-s2.0-85032030783&doi=10.1007%2fs10450-017-9913-2&partnerID=40&md5=3388e056d0759d1abc41f822e89dcc1f
Exit

Abstract

The potential applicability of newly synthesized B-36 nanosheet as a chemical sensor for formaldehyde (HCHO), acetaldehyde (CH3CHO) or propanal (CH3CH2CHO) pollutants detection is investigated by employing DFT calculations. The results indicate that although these pollutant molecules weakly interact with concave or convex sides of nanosheet, it remarkably adsorbed at the edge of B-36 nanosheet. Indeed, the adsorption of one to six pollutant molecules at the edge of B-36 nanosheet is considered to investigate adsorption capacity. The results reveal that the adsorption energies and electronic properties are affected by the number of adsorbed pollutant molecules. The B-36 nanosheet is introduced as a chemical sensor for HCOH, CH3CHO or CH3CH2CHO detection due to producing an electrical signal which is sensitive to their concentration.

Keywords

Boron sheet; VOC pollutants; NBO; DFT calculations; Adsorption

Tags