Predicting New Two-Dimensional Pd-3(PS4)(2) as an Efficient Photocatalyst for Water Splitting
File version
Author(s)
Zhang, Chunmei
Matta, Sri Kasi
Jiao, Yalong
Ostrikov, Ken
Liao, Ting
Kou, Liangzhi
Du, Aijun
Griffith University Author(s)
Primary Supervisor
Other Supervisors
Editor(s)
Date
Size
File type(s)
Location
License
Abstract
Photocatalytic water splitting is a potential solution for energy and environmental problems. By using density functional theory method, here, we present an experimentally unexplored two-dimensional (2D) material, palladium thiophosphate (Pd3(PS4)2), as a promising photocatalyst for water splitting. 2D Pd3(PS4)2 is predicted to be exfoliated mechanically from the bulk phase and is dynamically stable. The calculated band gaps for mono-, bi-, and trilayered Pd3(PS4)2 are 2.81 eV (direct), 2.79 eV (indirect), and 2.70 eV (indirect), respectively. Moreover, their band edges straddle between the redox potentials of water. Thus, 2D Pd3(PS4)2 would be a promising photocatalyst for water splitting. Additionally, the strain has significant impact on light absorption and can further improve the photocatalytic capability. Our work expands the family of 2D materials and highlights a new interesting material for solar hydrogen production.
Journal Title
JOURNAL OF PHYSICAL CHEMISTRY C
Conference Title
Book Title
Edition
Volume
122
Issue
38
Thesis Type
Degree Program
School
Publisher link
Patent number
Funder(s)
Grant identifier(s)
Rights Statement
Rights Statement
Item Access Status
Note
Access the data
Related item(s)
Subject
Chemical sciences
Engineering