Enhanced photocatalytic activity of phosphorene under different pH values using density functional theory (DFT)

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Output type: Journal article

UM6P affiliated Publication?: Yes

Author list: Habiba M., Abdelilah B., Abdallah E.K., Abdelhafed T., Ennaoui A., Khadija E.M., Omar M.

Publisher: Royal Society of Chemistry: Open Access / Royal Society of Chemistry

Publication year: 2021

Journal: RSC Advances (2046-2069)

Volume number: 11

Issue number: 26

Start page: 16004

End page: 16014

Number of pages: 11

ISSN: 2046-2069

eISSN: 2046-2069

URL: https://www.scopus.com/inward/record.uri?eid=2-s2.0-85105611217&doi=10.1039%2fd0ra10246f&partnerID=40&md5=967d7e65e0415ff4156748f53f384f44

Languages: English (EN-GB)

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Phosphorene, a new two-dimensional material, was investigated theoretically as a promising photocatalyst material. The structural and electronic properties of phosphorene were studied using hybrid functional based HSE approximation. The effect of the adsorbed molecules on the phosphorene surface was studied for various chemical elements, such as water molecule (H2O), hydronium ion (H3O+), hydrogen atom and ion (H/H+), hydroxide molecule (OH), and hydroxide ion (OH-). The potential application of phosphorene as a photocatalyst in vacuum was proved under different pH values. A pH of 8 was found to be the suitable value for clean phosphorene in which the flat band position was corrected for the oxidizing and reducing potentials of phosphorene, but the presence of OH- ions in a basic solution damaged the surface structure and limited the use of phosphorene in photocatalysis caused by the high content (0.25 ML and 0.5 ML) of the adsorbed OH- on the phosphorene surface. The obtained results matched the required parameters of a photocatalyst for water splitting using clean phosphorene surface in neutral solution (pH = 7). This journal is © The Royal Society of Chemistry.


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Last updated on 2021-20-10 at 23:16