TY - JOUR
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.
N1 - Funding Information:
The authors are indebted to thank Drs. Ahmad Ayesh and Bashar Issa for their critical readings of the manuscript. The students K.S. and N.M. were supported by the UAE University summer undergraduate research experience program (SURE-2015, grant No. 31S178 ). We also thank the UAEU-UPAR (grant No. 31S057 ), the UAEU Research-Center based (grant No. 31R068 ) and the KFUPM for their partial financial supports.
Publisher Copyright:
© 2016 Elsevier B.V.
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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U2 - 10.1016/j.apsusc.2016.10.052
DO - 10.1016/j.apsusc.2016.10.052
M3 - Article
AN - SCOPUS:84993940314
SN - 0169-4332
VL - 394
SP - 219
EP - 230
JO - Applied Surface Science
JF - Applied Surface Science
ER -