TY - JOUR
T1 - Metal-doped graphitic carbon nitride (g-C 3 N 4) as selective NO 2 sensors
T2 - A first-principles study
AU - Zhang, Hong-ping
AU - Du, Aijun
AU - Gandhi, Neha
AU - Jiao, Yan
AU - Zhang, Yaping
AU - Lin, Xiaoyan
AU - Lu, Xiong
AU - Tang, Youhong
PY - 2018/10/15
Y1 - 2018/10/15
N2 -
In this research, the potential application of metal-doped g-C
3
N
4
as highly sensitive molecule sensors for NO
2
detection was studied using density function theory (DFT) calculations. Various metal-doped (Ag-, Au-, Co-, Cr-, Cu-, Fe-, K-, Li-, Na-, Mn-, Pt-, Pd-, Ti-, V-) g-C
3
N
4
sheets were considered. CO, CO
2
, NH
3
, N
2
and NO
2
molecules were found to adsorb on metal-doped g-C
3
N
4
via strong chemical bonds. Chemisorbed gas molecules and metal-doped g-C
3
N
4
formed charge transfer complexes with different charges transferring from metal-doped g-C
3
N
4
to gas molecules. Pristine and metal-doped g-C
3
N
4
sheets were demonstrated as potential capturers for certain gas molecules according to the adsorption energy, isosurface of electron density difference, and density of states analysis. Among the diverse metal-doped g-C
3
N
4
sheets, Ag-, K-, Na-, and Li-doped g-C
3
N
4
were found to be clearly sensitive to the NO
2
molecule. The adsorption energies between NO
2
and Ag-, K-, Na-, and Li-doped g-C
3
N
4
were significantly greater than those of the other gas molecules (CO, CO
2
, N
2
, and NH
3
). The density of states indicates that the NO
2
adsorption on Ag-, K-, Na-, and Li-doped g-C
3
N
4
induced the shift of the total density of state in the positive energy direction. Charge transfer results also demonstrate that chemical interactions existed between NO
2
and Ag-, K-, Na-, and Li-doped g-C
3
N
4
. All these results suggest the strong potential of Ag-, K-, Na-, and Li-doped g-C
3
N
4
for application as highly sensitive molecule sensors.
AB -
In this research, the potential application of metal-doped g-C
3
N
4
as highly sensitive molecule sensors for NO
2
detection was studied using density function theory (DFT) calculations. Various metal-doped (Ag-, Au-, Co-, Cr-, Cu-, Fe-, K-, Li-, Na-, Mn-, Pt-, Pd-, Ti-, V-) g-C
3
N
4
sheets were considered. CO, CO
2
, NH
3
, N
2
and NO
2
molecules were found to adsorb on metal-doped g-C
3
N
4
via strong chemical bonds. Chemisorbed gas molecules and metal-doped g-C
3
N
4
formed charge transfer complexes with different charges transferring from metal-doped g-C
3
N
4
to gas molecules. Pristine and metal-doped g-C
3
N
4
sheets were demonstrated as potential capturers for certain gas molecules according to the adsorption energy, isosurface of electron density difference, and density of states analysis. Among the diverse metal-doped g-C
3
N
4
sheets, Ag-, K-, Na-, and Li-doped g-C
3
N
4
were found to be clearly sensitive to the NO
2
molecule. The adsorption energies between NO
2
and Ag-, K-, Na-, and Li-doped g-C
3
N
4
were significantly greater than those of the other gas molecules (CO, CO
2
, N
2
, and NH
3
). The density of states indicates that the NO
2
adsorption on Ag-, K-, Na-, and Li-doped g-C
3
N
4
induced the shift of the total density of state in the positive energy direction. Charge transfer results also demonstrate that chemical interactions existed between NO
2
and Ag-, K-, Na-, and Li-doped g-C
3
N
4
. All these results suggest the strong potential of Ag-, K-, Na-, and Li-doped g-C
3
N
4
for application as highly sensitive molecule sensors.
KW - Density functional theory
KW - g-C 3 N 4
KW - Metal-doped
KW - NO 2
KW - Sensitive
UR - http://www.scopus.com/inward/record.url?scp=85048453381&partnerID=8YFLogxK
U2 - 10.1016/j.apsusc.2018.06.034
DO - 10.1016/j.apsusc.2018.06.034
M3 - Article
SN - 0169-4332
VL - 455
SP - 1116
EP - 1122
JO - Applied Surface Science
JF - Applied Surface Science
ER -