Ab-initio investigation of adsorption of CO and CO                         2                          molecules on graphene: Role of intrinsic defects on gas sensing

Nacir Tit; Khadija Said; Nadin M. Mahmoud; Summayya Kouser; Zain H. Yamani

doi:10.1016/j.apsusc.2016.10.052

Ab-initio investigation of adsorption of CO and CO ₂ molecules on graphene: Role of intrinsic defects on gas sensing

Nacir Tit^*
, Khadija Said
, Nadin M. Mahmoud
, Summayya Kouser
, Zain H. Yamani

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

103 Scopus citations

Abstract

We determine the chemical activity of (a) carbon site of pristine graphene (pG), (b) Stone-Wales (SW) defect site, and (c) Single-vacancy of graphene (vG) site towards the adsorption of CO and CO ₂ molecules, through comparative analysis based on first-principles density-functional calculations incorporating van der Waals (vdW) interactions, but excluding the heat effects (i.e., at T = 0 °K). The results show that the chemisorption of both latter molecules to possibly occur only on vG. The response (sensitivity) of vG towards detecting CO molecule was confirmed by the rise of conductance with the increasing CO gas dose. The selectivity was investigated by testing the response of vG towards detecting eight different gases (i.e., CO, CO ₂ , N ₂ , O ₂ , H ₂ O, H ₂ S, H ₂ , and NH ₃ ). Three gases are found to exhibit physisorption (namely: N ₂ , H ₂ O, and H ₂ S) and the other five gases alter chemisorption (namely: CO, CO ₂ , O ₂ , H ₂ , and NH ₃ ). The chemisorption of CO molecule is distinct by being direct and not involving dissociation. This fact made defected graphene have the highest sensitivity and selectivity towards the detection of CO molecules.

Original language	English
Pages (from-to)	219-230
Number of pages	12
Journal	Applied Surface Science
Volume	394
DOIs	https://doi.org/10.1016/j.apsusc.2016.10.052
State	Published - 1 Feb 2017

Bibliographical note

Publisher Copyright:
© 2016 Elsevier B.V.

Keywords

Ab-initio calculations
Adsorption kinetics
Carbon systems
Gas sensing
Graphene

ASJC Scopus subject areas

Condensed Matter Physics
Surfaces and Interfaces
Surfaces, Coatings and Films

Access to Document

10.1016/j.apsusc.2016.10.052

Cite this

@article{518e7b57ef1a4fe5b4afd2847d0babd7,

title = "Ab-initio investigation of adsorption of CO and CO 2 molecules on graphene: Role of intrinsic defects on gas sensing",

abstract = " We determine the chemical activity of (a) carbon site of pristine graphene (pG), (b) Stone-Wales (SW) defect site, and (c) Single-vacancy of graphene (vG) site towards the adsorption of CO and CO 2 molecules, through comparative analysis based on first-principles density-functional calculations incorporating van der Waals (vdW) interactions, but excluding the heat effects (i.e., at T = 0 °K). The results show that the chemisorption of both latter molecules to possibly occur only on vG. The response (sensitivity) of vG towards detecting CO molecule was confirmed by the rise of conductance with the increasing CO gas dose. The selectivity was investigated by testing the response of vG towards detecting eight different gases (i.e., CO, CO 2 , N 2 , O 2 , H 2 O, H 2 S, H 2 , and NH 3 ). Three gases are found to exhibit physisorption (namely: N 2 , H 2 O, and H 2 S) and the other five gases alter chemisorption (namely: CO, CO 2 , O 2 , H 2 , and NH 3 ). The chemisorption of CO molecule is distinct by being direct and not involving dissociation. This fact made defected graphene have the highest sensitivity and selectivity towards the detection of CO molecules.",

keywords = "Ab-initio calculations, Adsorption kinetics, Carbon systems, Gas sensing, Graphene",

author = "Nacir Tit and Khadija Said and Mahmoud, \{Nadin M.\} and Summayya Kouser and Yamani, \{Zain H.\}",

note = "Publisher Copyright: {\textcopyright} 2016 Elsevier B.V.",

year = "2017",

month = feb,

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doi = "10.1016/j.apsusc.2016.10.052",

language = "English",

volume = "394",

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T1 - Ab-initio investigation of adsorption of CO and CO 2 molecules on graphene

T2 - Role of intrinsic defects on gas sensing

AU - Tit, Nacir

AU - Said, Khadija

AU - Mahmoud, Nadin M.

AU - Kouser, Summayya

AU - Yamani, Zain H.

PY - 2017/2/1

Y1 - 2017/2/1

N2 - We determine the chemical activity of (a) carbon site of pristine graphene (pG), (b) Stone-Wales (SW) defect site, and (c) Single-vacancy of graphene (vG) site towards the adsorption of CO and CO 2 molecules, through comparative analysis based on first-principles density-functional calculations incorporating van der Waals (vdW) interactions, but excluding the heat effects (i.e., at T = 0 °K). The results show that the chemisorption of both latter molecules to possibly occur only on vG. The response (sensitivity) of vG towards detecting CO molecule was confirmed by the rise of conductance with the increasing CO gas dose. The selectivity was investigated by testing the response of vG towards detecting eight different gases (i.e., CO, CO 2 , N 2 , O 2 , H 2 O, H 2 S, H 2 , and NH 3 ). Three gases are found to exhibit physisorption (namely: N 2 , H 2 O, and H 2 S) and the other five gases alter chemisorption (namely: CO, CO 2 , O 2 , H 2 , and NH 3 ). The chemisorption of CO molecule is distinct by being direct and not involving dissociation. This fact made defected graphene have the highest sensitivity and selectivity towards the detection of CO molecules.

AB - We determine the chemical activity of (a) carbon site of pristine graphene (pG), (b) Stone-Wales (SW) defect site, and (c) Single-vacancy of graphene (vG) site towards the adsorption of CO and CO 2 molecules, through comparative analysis based on first-principles density-functional calculations incorporating van der Waals (vdW) interactions, but excluding the heat effects (i.e., at T = 0 °K). The results show that the chemisorption of both latter molecules to possibly occur only on vG. The response (sensitivity) of vG towards detecting CO molecule was confirmed by the rise of conductance with the increasing CO gas dose. The selectivity was investigated by testing the response of vG towards detecting eight different gases (i.e., CO, CO 2 , N 2 , O 2 , H 2 O, H 2 S, H 2 , and NH 3 ). Three gases are found to exhibit physisorption (namely: N 2 , H 2 O, and H 2 S) and the other five gases alter chemisorption (namely: CO, CO 2 , O 2 , H 2 , and NH 3 ). The chemisorption of CO molecule is distinct by being direct and not involving dissociation. This fact made defected graphene have the highest sensitivity and selectivity towards the detection of CO molecules.

KW - Ab-initio calculations

KW - Adsorption kinetics

KW - Carbon systems

KW - Gas sensing

KW - Graphene

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Ab-initio investigation of adsorption of CO and CO 2 molecules on graphene: Role of intrinsic defects on gas sensing