Open Access

Journal of CO2 Utilization, volume 21, pages 327-335

Adsorption investigation of CO2 on g-C3N4 surface by DFT calculation

Bicheng Zhu ¹

Liu-Yang Zhang ¹

Difa Xu ^{2, 3}

BEI CHENG ⁴

Hide authors affiliations Show authors affiliations: 4 affiliations

‡State Key Laboratory of Advanced Technology for Materials Synthesis and Processing, Wuhan University of Technology, Wuhan 430070, PR China. |

Hunan Province Key Laboratory of Applied Environmental Photocatalysis, Changsha University, Changsha 410022, PR China |

State Key Laboratory of Advanced Technology for Materials Synthesis and Processing, Wuhan University of Technology, Wuhan 430070, PR China |

⁴

Department of Physics, Faculty of Science, King AbdulAziz University, Jeddah 21589, Saudi Arabia |

Publication type: Journal Article

Publication date: 2017-10-01

Elsevier

Journal: Journal of CO2 Utilization

Quartile SCImago

Quartile WOS

Impact factor: 7.7

ISSN: 22129820, 22129839

DOI: 10.1016/j.jcou.2017.07.021

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Process Chemistry and Technology

Waste Management and Disposal

Chemical Engineering (miscellaneous)

Abstract

Photocatalytic CO2 reduction is a widely studied approach applied in abating the atmospheric CO2 levels and relieving energy shortage. As the first step in the process of CO2 reduction, CO2 adsorption plays an important role in photocatalytic activity. In the present work, the CO2 adsorption ability of graphitic carbon nitride (g-C3N4) was evaluated by adsorption energy derived from first-principle calculation. To provide a more realistic result, a variety of parameters, including various adsorption sites, separation distances and rotation angles were examined to determine the most stable adsorption system. The results showed that CO2 molecule preferred to adsorb at the two-coordinated nitrogen atom, which contributed to both valance band and conduction band edge. The most negative adsorption energy obtained was −0.4181 eV, which is indicative of physisorption. The electronic properties of the adsorbed system were investigated, including band gap, density of states, work function, the highest occupied molecular orbital and the lowest unoccupied molecular orbital. The effects of molecular number of the adsorbate and layer number of the adsorbent on the adsorption behavior were also examined. This work provides initial and significant reference for the in-depth study of the process of photocatalytic CO2 reduction on g-C3N4.

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Zhu B. et al. Adsorption investigation of CO2 on g-C3N4 surface by DFT calculation // Journal of CO2 Utilization. 2017. Vol. 21. pp. 327-335.

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Zhu B., Zhang L., Xu D., CHENG B. Adsorption investigation of CO2 on g-C3N4 surface by DFT calculation // Journal of CO2 Utilization. 2017. Vol. 21. pp. 327-335.

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RIS Copy

TY - JOUR

DO - 10.1016/j.jcou.2017.07.021

UR - https://doi.org/10.1016/j.jcou.2017.07.021

TI - Adsorption investigation of CO2 on g-C3N4 surface by DFT calculation

T2 - Journal of CO2 Utilization

AU - Zhu, Bicheng

AU - Zhang, Liu-Yang

AU - Xu, Difa

AU - CHENG, BEI

PY - 2017

DA - 2017/10/01 00:00:00

PB - Elsevier

SP - 327-335

VL - 21

SN - 2212-9820

SN - 2212-9839

ER -

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BibTex Copy

@article{2017_Zhu,

author = {Bicheng Zhu and Liu-Yang Zhang and Difa Xu and BEI CHENG},

title = {Adsorption investigation of CO2 on g-C3N4 surface by DFT calculation},

journal = {Journal of CO2 Utilization},

year = {2017},

volume = {21},

publisher = {Elsevier},

month = {oct},

url = {https://doi.org/10.1016/j.jcou.2017.07.021},

pages = {327--335},

doi = {10.1016/j.jcou.2017.07.021}

}

Found error?

Publisher

Elsevier

Journal

Journal of CO2 Utilization

Quartile SCImago

Quartile WOS

Impact factor

7.7

ISSN

22129820 (Print)
22129839 (Electronic)