A theoretical study on the surface reaction of tetrakis(dimethylamino)titanium on titanium oxide

Kim, Hye-Lee; Hidayat, Romel; Khumaini, Khabib; Lee, Wonjun

doi:10.1039/d3cp02009f

Phys. Chem. Chem. Phys.

2023

DOI: 10.1039/d3cp02009f

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A theoretical study on the surface reaction of tetrakis(dimethylamino)titanium on titanium oxide

Hye-Lee Kim¹,

Romel Hidayat²,

Khabib Khumaini³

et al.

Abstract: Tetrakis(dimethylamino)-titanium (TDMAT, Ti(NMe2)4) has been used for the low-temperature atomic layer deposition (ALD) process of titanium oxide (TiO2) films. In this study, the chemisorption of TDMAT on a titanium oxide...

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2024

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Cited by 2 publications

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Chemisorption of tetrakis(dimethylamino)zirconium on zirconium oxide: Density functional theory study

Hidayat,

Kim,

Sriwijaya

et al. 2024

Surfaces and Interfaces

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Chemisorption of tetrakis(dimethylamino)zirconium on zirconium oxide: Density functional theory study

Hidayat,

Kim,

Sriwijaya

et al. 2024

Surfaces and Interfaces

View full text Add to dashboard Cite

How Doping Regulates As(III) Adsorption at TiO2 Surfaces: A DFT + U Study

Huang,

Wu,

Huang

et al. 2024

Molecules

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The efficient adsorption and removal of As(III), which is highly toxic, remains difficult. TiO2 shows promise in this field, though the process needs improvement. Herein, how doping regulates As(OH)3 adsorption over TiO2 surfaces is comprehensively investigated by means of the DFT + D3 approach. Doping creates the bidentate mononuclear (Ce doping at the Ti5c site), tridentate (N, S doping at the O2c site), and other new adsorption structures. The extent of structural perturbation correlates with the atomic radius when doping the Ti site (Ce >> Fe, Mn, V >> B), while it correlates with the likelihood of forming more bonds when doping the O site (N > S > F). Doping the O2c, O3c rather than the Ti5c site is more effective in enhancing As(OH)3 adsorption and also causes more structural perturbation and diversity. Similar to the scenario of pristine surfaces, the bidentate binuclear complexes with two Ti-OAs bonds are often the most preferred, except for B doping at the Ti5c site, S doping at the O2c site, and B doping at the O3c site of rutile (110) and Ce, B doping at the Ti5c site, N, S doping at the O2c site, and N, S, B doping at the O3c site of anatase (101). Doping significantly regulates the As(OH)3 adsorption efficacy, and the adsorption energies reach −4.17, −4.13, and −4.67 eV for Mn doping at the Ti5c site and N doping at the O2c and O3c sites of rutile (110) and −1.99, −2.29, and −2.24 eV for Ce doping at the Ti5c site and N doping at the O2c and O3c sites of anatase (101), respectively. As(OH)3 adsorption and removal are crystal-dependent and become apparently more efficient for rutile vs. anatase, whether doped at the Ti5c, O2c, or O3c site. The auto-oxidation of As(III) occurs when the As centers interact directly with the TiO2 surface, and this occurs more frequently for rutile rather than anatase. The multidentate adsorption of As(OH)3 causes electron back-donation and As(V) re-reduction to As(IV). The regulatory effects of doping during As(III) adsorption and the critical roles played by crystal control are further unraveled at the molecular level. Significant insights are provided for As(III) pollution management via the adsorption and rational design of efficient scavengers.

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A theoretical study on the surface reaction of tetrakis(dimethylamino)titanium on titanium oxide

Abstract: Tetrakis(dimethylamino)-titanium (TDMAT, Ti(NMe2)4) has been used for the low-temperature atomic layer deposition (ALD) process of titanium oxide (TiO2) films. In this study, the chemisorption of TDMAT on a titanium oxide...

Cited by 2 publications

References 56 publications

Chemisorption of tetrakis(dimethylamino)zirconium on zirconium oxide: Density functional theory study

Chemisorption of tetrakis(dimethylamino)zirconium on zirconium oxide: Density functional theory study

How Doping Regulates As(III) Adsorption at TiO2 Surfaces: A DFT + U Study

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