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Abstract

A computational study based on density functional theory calculations was performed to investigate the potential possibility of using Zn₁₂O₁₂ fullerene-like cage as an electronic sensor for SO₂ detection. For adsorption of SO₂ on the Zn₁₂O₁₂ nanocage, three stable configurations were identified. The energy gap of Zn₁₂O₁₂ nanocage is very sensitive to the presence of SO₂ molecule. The energy gap decreases from 4.19 eV in the free nanocage to 1.88 eV in the SO₂-adsorbed form. This phenomenon increases the electrical conductivity of the nanocage. Considerable changes in the highest occupied molecular orbital/lowest unoccupied molecular orbital energy gap, short recovery time, high sensitivity, high electrical conductivity and also energetic favourability of the Zn₁₂O₁₂ nanocage suggest that Zn₁₂O₁₂ may be a potential sensor for SO₂ detection.

References

Becke

A.D.

(1988) Phys. Rev. A 38, 3098.

Beheshtian

Peyghanb

Ahmadi A.

and Bagheri

(2012) Appl. Surf. Sci. 258, 8171.

Beheshtian

Bagheri

Kamfiroozi

and Ahmadi

(2012) J. Mol. Model. 18, 2653.

Compagnini

Sinatra

M.G.

Messina

G.C.

Patanè;

Scalese

and Puglisi

(2012) Appl. Surf. Sci. 258, 5672–5676.

Duan

Huang

and Wang

(2006) Mater. Lett. 60, 1918–1921.

Eid

K.M.

and Ammr

H.Y.

(2011) Appl. Surf. Sci. 257, 6049.

Gao

X.D.

X.M.

and Yu

W.D.

(2004) Appl. Surf. Sci. 229, 275.

Klingshirn

(2007) Chem. Phys. Chem. 8, 782.

Kroto

H.W.

Health

J.R.

Brien

S.C.

Curl

R.F.

and Smalley

R.E.

(1985) Nature 318, 162.

10.

S.S.

(2006) Semiconductor physical electronics, 2nd Ed., Springer, New York.

11.

Oku

Nishiwaki

and Narita

(2004) Solid State Commun. 130, 171.

12.

Ozgur

Alivov

Ya. I.

Liu

Teke

Reshchikov

M.A.

Dogan

Avrutin

Cho

S.J.

and Morkoc

(2005) J. Appl. Phys. 98, 041301.

13.

Prades

J.D.

Cirera

and Morante

J.R.

(2009) Sens. Actuators, B 142, 179.

14.

Randhawa

J.B.

Ambekar

Bhoga

S.S.

and Singh

(2004) Ionics 10, 39.

15.

Schmidt

M.W.

Baldridge

K.K.

Boatz

J.A.

Elbert

S.T.

Gordon

M.S.

Jensen

J.H.

Koseki

Matsunaga

Nguyen

K.A.

Windus

T.L.

Dupuis

Montgomery

J.A.

Jr. (1993) J. Comput. Chem. 14, 1347.

16.

Schmidt-Mende

and MacManus-Driscoll

J.L.

(2007) Mater. Today 10, 40.

17.

Slack

A.V.

and Hollinden

G.A.

(1975) Sulfur dioxide removal from waste gases, 2nd Ed., Noyes Data Corporation, Park Ridge, New Jersey.

18.

H.S.

Zhang

F.Q.

X.H.

Zhang

C.J.

and Jiao

(2003) J. Phys. Chem. A 107, 204.

19.

Y.L.

Tok

A.I.Y.

Boey

F.Y.C.

Zeng

X.T.

and Zhang

X.H.

(2007) Appl. Surf. Sci. 253, 5473.

20.

Wang

and Kumar

(2003) Ionics 9, 357.

21.

Wang

Zhang

and Liu

(2005) Chem. Phys. Lett. 411, 333.

Zn 12 O 12 Fullerene-like Cage as a Potential Sensor for SO 2 Detection

Abstract

References