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168232

Structural, Electronic, Optical Properties and Molecular Dynamics Study of WO3 W0.97Ag0.03O3 and W0.94Ag0.06O3 Photocatalyst by the First Principle of DFT Study

Article

Last updated: 01 Jan 2025

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Subjects

-

Tags

Environmental chemistry

Abstract

This study examined the theoretical impact and modelling of photocatalyst, WO3, on organic pollutant and wastewater treatment. The electronic band structures, total density of state, all optical properties, and photocatalytic activities under UV or visible light were investigated by using first principle method for WO3 and Ag doped by 3% and 6%. In order to calculate band gap, generalized gradient approximation (GGA) based on Perdew- Burke- Ernzerhof (PBE) was used. The band gap for WO3 was found 2.03eV. To recognize the character of photocatalyst activities, the optical properties were investigated and calculated. For obtaining better value in band gap, 3% and 6% Ag were doped; found 0.227eV and 0.171 eV, respectively. Concurrently, optical properties, absorption, refection, refractive index, conductivity, dielectric function and loss function were calculated. Having doped Ag with WO3, the optical properties had changed and improved the photocatalytic effect to the hybridization of 4s, 3d, and 4p orbitals of Ag. From the value of band gap and optical properties, it is clear that W0.97Ag0.03O3 and W0.94Ag0.06O3 can provide better conductivity rather than WO3.

DOI

10.21608/ejchem.2021.66630.3433

Keywords

Photocatalyst, Electronic structure, DOS, PDOS and optical properties

Authors

First Name

Md.

Last Name

Abdullah Al Mamun

MiddleName

-

Affiliation

Department of Civil Engineering, European University of Bangladesh, Gabtoli, Dhaka-1216, Bangladesh

Email

abdullahalmamunhbri@gmail.com

City

Dhaka

Orcid

-

First Name

Md.

Last Name

Monsur Alam

MiddleName

-

Affiliation

Department of Civil Engineering, European University of Bangladesh, Gabtoli, Dhaka-1216, Bangladesh

Email

munnamonsurp1991@gmail.com

City

Dhaka

Orcid

0000-0001-8191-2578

First Name

Ahsan

Last Name

Habib

MiddleName

-

Affiliation

Division of Building Material, Housing and Building Research Institute, 120/3, Darussalam, Mirpur Road, Dhaka 1216, Department of Chemical Engineering and Polymer Science, Shahjalal University of Science and Technology, Sylhet-3114, Bangladesh

Email

ahsan.habib@hbri.gov.bd

City

Dhaka

Orcid

-

First Name

Unesco

Last Name

Chakma

MiddleName

-

Affiliation

Department of Electrical and Electronics Engineering, European University of Bangladesh, Gabtoli, Dhaka-1216, Bangladesh

Email

unescochakma@gmail.co

City

Dhaka

Orcid

0000-0003-1711-7216

First Name

M.A.

Last Name

Mokit Sikder

MiddleName

-

Affiliation

Department of Civil Engineering, European University of Bangladesh, Gabtoli, Dhaka-1216, Bangladesh

Email

mamokitsikder@gmail.com

City

-

Orcid

-

First Name

Ajoy

Last Name

Kumer

MiddleName

-

Affiliation

Department of Chemistry, European University of Bangladesh, Gabtoli, Dhaka-1216, Bangladesh, Department of Chemistry, Bangladesh University of Engineering and Technology, Dhaka-1000, Bangladesh

Email

kumarajoy.cu@gmail.com

City

Dhaka

Orcid

0000-0001-5136-6166

Volume

64

Article Issue

9

Related Issue

27062

Issue Date

2021-09-01

Receive Date

2021-03-07

Publish Date

2021-09-01

Page Start

5,117

Page End

5,126

Print ISSN

0449-2285

Online ISSN

2357-0245

Article File

EJCHEM_Volume 64_Issue 9_Pages 5117-5126.pdf

PDF . 759.5kB

Link

https://ejchem.journals.ekb.eg/article_168232.html

Detail API

https://ejchem.journals.ekb.eg/service?article_code=168232

Order

43

Type

Original Article

Type Code

297

Publication Type

Journal

Publication Title

Egyptian Journal of Chemistry

Publication Link

https://ejchem.journals.ekb.eg/

MainTitle

Structural, Electronic, Optical Properties and Molecular Dynamics Study of WO3 W0.97Ag0.03O3 and W0.94Ag0.06O3 Photocatalyst by the First Principle of DFT Study

Details

Type

Article

Created At

22 Jan 2023