Other Data Paper Zone II Versions ZH3 Vol 6 (1) 2021
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A photocatalytic database of single-element doped TiO2
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: 2020 - 09 - 22
: 2020 - 11 - 30
: 2020 - 10 - 16
: 2021 - 03 - 30
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Abstract & Keywords
Abstract: TiO2 is one of the most important photocatalytic materials, but because of its intrinsic band width, it can only absorb the ultraviolet from the sunlight, resulting in its low photocatalytic catalytic efficiency. Different studies have explored the mechanism of single-element doped TiO2, but it is difficult to find systematic rules from scattered data. Therefore, it is important to establish a doping database covering all the elements in the periodic table for further research. With the help of high-throughput calculation and structure screening methods, we established a TiO2-doped database with more than 100 structures and their corresponding magnetism, electronic structure, thermodynamics and dielectric properties. Data quality is controlled by convergence of parameters and calculation. This database is composed of both the files of computational metadata and some extracted data according to different calculations, which has a good data support for the development of research based on TiO2 photocatalytic materials.
Keywords: TiO2 doping; photocatalytic materials; database; high-throughput calculation; first principles calculation
Dataset Profile
TitleA photocatalytic database of single-element doped TiO2
Data corresponding authorWANG Zongguo (wangzg@cnic.cn)
Data authorsWANG Zongguo, GUO Lingju, WAN Meng, LI Kai, LIU Zhiwei, GUO Jialong
Time range2018–2020
Data volume20.40 GB, 800 entries
Data format*.zip, *.json, file
Data service system<http://www.dx.doi.org/10.11922/sciencedb.00204>
Source of fundingKey Research Program of Frontier Sciences, CAS (Grant NO. ZDBS-LY-7025)
Database compositionThe database consists of 8 subjects of input and output data: doping crystal structure with 2% atomic number doping concentration, geometry optimization, static calculation (including thermos-dynamical results), band structure calculation, density of states, magnetic property, dielectric function calculation, and some extraction data. The subsets are recorded as Data1_Structure.zip with a data volume of 90KB, Data2_Optimization.zip with a data volume of 523MB, Data3_Static.zip with a data volume of 3.68GB, Data4_Band.zip with a data volume of 10.5GB, Data5_DOS.zip with a data volume of 4.45GB, Data6_Magnetic.zip with a data volume of 1.03GB, Data7_Dielectric.zip with a data volume of 74.6MB, and Data8_Extraction.zip with a data volume of 131 MB.
Article and author information
Wang Zongguo
本文承担工作:数据库设计、数据产生和处理、数据库构建。
wangzg@cnic.cn
Guo Lingju
本文承担工作:计算需求调研,数据检查。
Wan Meng
本文承担工作:计算流程实现与数据提取。
Li Kai
本文承担工作:数据库设计与计算流程实现。
Liu Zhiwei
本文承担工作:数据整理。
Guo Jialong
本文承担工作:数据整理。
Publication records
Released: Oct. 16, 2020 ( VersionsZH2
Published: March 30, 2021 ( VersionsZH3
References
中国科学数据
csdata