Catalysis Today, volume 335, pages 117-127
Adsorption of CO2, O2, NO and CO on s-triazine-based g-C3N4 surface
Bicheng Zhu
1, 2
,
S. Wageh
3
,
Ahmed Al-Ghamdi
3
,
Shuibin Yang
4
,
Zhengfang Tian
4
,
BEI CHENG
1, 2
1
Publication type: Journal Article
Publication date: 2019-09-01
General Chemistry
Catalysis
Abstract
The adsorption of reactant gas molecules on photocatalysts displays an important role in the photocatalytic activity. Herein, the adsorption of CO2, O2, NO and CO on s-triazine-based g-C3N4 was investigated by density functional theory calculation. Various adsorption sites were designed, and the calculated adsorption energy (Eads) showed that all these gas molecules preferred to adsorb at the open-hollow site. Moreover, the adsorption energy of the most preferential adsorption system for each gas molecule followed the order of Eads (CO2) O2 > NO > CO. The electronic properties of the most preferential adsorption systems for these gas molecules were investigated, including band structure, work function, density of states, the highest occupied molecular orbital and the lowest unoccupied molecular orbital. The results in this work sufficiently disclose the adsorption behavior of these gas molecules on s-triazine-based g-C3N4.
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- We do not take into account publications without a DOI.
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Zhu B. et al. Adsorption of CO2, O2, NO and CO on s-triazine-based g-C3N4 surface // Catalysis Today. 2019. Vol. 335. pp. 117-127.
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Zhu B., Wageh S., Al-Ghamdi A., Yang S., Tian Z., CHENG B. Adsorption of CO2, O2, NO and CO on s-triazine-based g-C3N4 surface // Catalysis Today. 2019. Vol. 335. pp. 117-127.
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TY - JOUR
DO - 10.1016/j.cattod.2018.09.038
UR - https://doi.org/10.1016/j.cattod.2018.09.038
TI - Adsorption of CO2, O2, NO and CO on s-triazine-based g-C3N4 surface
T2 - Catalysis Today
AU - Zhu, Bicheng
AU - Wageh, S.
AU - Al-Ghamdi, Ahmed
AU - Yang, Shuibin
AU - Tian, Zhengfang
AU - CHENG, BEI
PY - 2019
DA - 2019/09/01 00:00:00
PB - Elsevier
SP - 117-127
VL - 335
SN - 0920-5861
ER -
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@article{2019_Zhu,
author = {Bicheng Zhu and S. Wageh and Ahmed Al-Ghamdi and Shuibin Yang and Zhengfang Tian and BEI CHENG},
title = {Adsorption of CO2, O2, NO and CO on s-triazine-based g-C3N4 surface},
journal = {Catalysis Today},
year = {2019},
volume = {335},
publisher = {Elsevier},
month = {sep},
url = {https://doi.org/10.1016/j.cattod.2018.09.038},
pages = {117--127},
doi = {10.1016/j.cattod.2018.09.038}
}