Computational and experimental studies of the wide bandgap semiconductors NH4TiOF3 and (NH4)2TiOF4

Bingyu Lei; Lisette Warren; Carole Morrison; Gwilherm Kerherve; William S.J. Skinner; David J. Payne; Neil Robertson

doi:10.1039/d2cp05316k

Computational and experimental studies of the wide bandgap semiconductors NH₄TiOF₃ and (NH₄)₂TiOF₄

Bingyu Lei, Lisette Warren, Carole Morrison, Gwilherm Kerherve, William S.J. Skinner, David J. Payne, Neil Robertson^*

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

Abstract / Description of output

As the topotactic synthetic precursor of the ubiquitous functional semiconductor anatase TiO₂, ammonium fluoroxotitanates, such as NH₄TiOF₃ and (NH₄)₂TiOF₄, have received lots of research interest as synthetic precursors. However, few of the existing studies focus on their properties and possible applications on their own. To fill this gap, both NH₄TiOF₃ and (NH₄)₂TiOF₄ were studied in this work experimentally by material characterization and computationally via DFT calculations. Electronic structures of both materials from experimental and computational perspectives were mutually supportive. Based on these, immobilised NH₄TiOF₃ was preliminarily tested as a UV photocatalyst for dye degradation. Reasonable photocatalytic activities were observed.

Original language	English
Journal	Physical Chemistry Chemical Physics
Early online date	16 Jan 2023
DOIs	https://doi.org/10.1039/d2cp05316k
Publication status	E-pub ahead of print - 16 Jan 2023

Access to Document

10.1039/d2cp05316k

20230113RobertsonPCCPd2cp05316kVoRFinal published version, 1.69 MBLicence: Creative Commons: Attribution (CC-BY)

https://pubs.rsc.org/en/content/articlelanding/2023/cp/d2cp05316k

Cite this

@article{c14e3aae35684e0b83c8c07f1f614cfb,

title = "Computational and experimental studies of the wide bandgap semiconductors NH4TiOF3 and (NH4)2TiOF4",

abstract = "As the topotactic synthetic precursor of the ubiquitous functional semiconductor anatase TiO2, ammonium fluoroxotitanates, such as NH4TiOF3 and (NH4)2TiOF4, have received lots of research interest as synthetic precursors. However, few of the existing studies focus on their properties and possible applications on their own. To fill this gap, both NH4TiOF3 and (NH4)2TiOF4 were studied in this work experimentally by material characterization and computationally via DFT calculations. Electronic structures of both materials from experimental and computational perspectives were mutually supportive. Based on these, immobilised NH4TiOF3 was preliminarily tested as a UV photocatalyst for dye degradation. Reasonable photocatalytic activities were observed.",

author = "Bingyu Lei and Lisette Warren and Carole Morrison and Gwilherm Kerherve and Skinner, {William S.J.} and Payne, {David J.} and Neil Robertson",

note = "Funding Information: B. Lei gratefully acknowledges China Scholarship Council and The University of Edinburgh for a PhD scholarship. Publisher Copyright: {\textcopyright} 2023 The Royal Society of Chemistry.",

year = "2023",

month = jan,

day = "16",

doi = "10.1039/d2cp05316k",

language = "English",

journal = "Physical Chemistry Chemical Physics",

issn = "1463-9076",

publisher = "Royal Society of Chemistry",

}

TY - JOUR

T1 - Computational and experimental studies of the wide bandgap semiconductors NH4TiOF3 and (NH4)2TiOF4

AU - Lei, Bingyu

AU - Warren, Lisette

AU - Morrison, Carole

AU - Kerherve, Gwilherm

AU - Skinner, William S.J.

AU - Payne, David J.

AU - Robertson, Neil

PY - 2023/1/16

Y1 - 2023/1/16

N2 - As the topotactic synthetic precursor of the ubiquitous functional semiconductor anatase TiO2, ammonium fluoroxotitanates, such as NH4TiOF3 and (NH4)2TiOF4, have received lots of research interest as synthetic precursors. However, few of the existing studies focus on their properties and possible applications on their own. To fill this gap, both NH4TiOF3 and (NH4)2TiOF4 were studied in this work experimentally by material characterization and computationally via DFT calculations. Electronic structures of both materials from experimental and computational perspectives were mutually supportive. Based on these, immobilised NH4TiOF3 was preliminarily tested as a UV photocatalyst for dye degradation. Reasonable photocatalytic activities were observed.

AB - As the topotactic synthetic precursor of the ubiquitous functional semiconductor anatase TiO2, ammonium fluoroxotitanates, such as NH4TiOF3 and (NH4)2TiOF4, have received lots of research interest as synthetic precursors. However, few of the existing studies focus on their properties and possible applications on their own. To fill this gap, both NH4TiOF3 and (NH4)2TiOF4 were studied in this work experimentally by material characterization and computationally via DFT calculations. Electronic structures of both materials from experimental and computational perspectives were mutually supportive. Based on these, immobilised NH4TiOF3 was preliminarily tested as a UV photocatalyst for dye degradation. Reasonable photocatalytic activities were observed.

U2 - 10.1039/d2cp05316k

DO - 10.1039/d2cp05316k

M3 - Article

AN - SCOPUS:85147008810

SN - 1463-9076

JO - Physical Chemistry Chemical Physics

JF - Physical Chemistry Chemical Physics

ER -

Computational and experimental studies of the wide bandgap semiconductors NH4TiOF3 and (NH4)2TiOF4

Abstract / Description of output

Access to Document

Fingerprint

Cite this

Computational and experimental studies of the wide bandgap semiconductors NH₄TiOF₃ and (NH₄)₂TiOF₄