The role of high oxygen vacancy concentration on modification of surface properties and H2S adsorption on the rutile TiO2 (110)

Wei, Shiqian; Wang, Fang; Dan, Meng; Zeng, Kaiyue; Zhou, Ying

doi:10.1016/j.apsusc.2017.06.040

Cited by 23 publications

(9 citation statements)

References 51 publications

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“…First shell EXAFS analysis was performed using ARTEMIS (IFFEFIT) 46 and a least square method in R-space (using k, k 2 , k 3 -weighted data) between 1.0 and 2.5 Å. DFT optimized Pd-doped In2S3 and PdS anchored on In2S3 were used as model structures and the coordination numbers, interatomic distances, energy shift (δE0) and mean square deviation of interatomic distances (σ 2 ) were refined. The absolute misfit between theory and experiment was expressed as ρ. DFT computational method: The density functional theory (DFT) calculations were performed using the Materials Studio software, and Cambridge Sequential Total Energy Package (CASTEP) 48 was used for the geometry optimization by the generalized gradient approximation (GGA) with Perdew-Burke-Ernzerhof (PBE) functional. 49,50 The electron wave functions were expanded using plane waves with a cutoff energy of 300 eV, and the convergence criteria for the residual force and energy on each atom during structure relaxation were set to be 0.05 eV/Å and 2.0 × 10 −5 eV, respectively.…”

Section: Aqy (%) =mentioning

confidence: 99%

Highly dispersed PdS preferably anchored on In2S3 of MnS/In2S3 composite for effective and stable hydrogen production from H2S

Doronkin

et al. 2019

Journal of Catalysis

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As an important byproduct during natural gas exploitation, green utilization of hydrogen sulfide (H2S) by photocatalysis has offered us the possibility for production of clean hydrogen (H2) from H2S with low energy consumption. In this work, we have successfully introduced well-dispersed palladium sulfide (PdS) which is preferably loaded on In2S3 of MnS/In2S3 composite for improved photocatalytic hydrogen evolution from H2S aqueous solution. In contrast to binary MnS/In2S3, ternary MnS/In2S3/PdS has exhibited a remarkable and stable hydrogen production rate of 22.7 mmol g-1 h-1 with an apparent quantum yield of 34 % at around 395 nm. A comprehensive structure characterization of the ternary composite including scanning transmission electron microscopy (STEM) and X-ray absorption spectroscopy (XAS) in combination with theoretical calculations confirm the good dispersion of PdS in the composite. Moreover, we discovered that PdS preferably interact with In2S3 rather than MnS in the composite through Pd-SIn bond on the interface of the two. Photoluminescence (PL) spectra, surface photovoltage (SPV) spectra together with transient photocurrent and electrochemical impedance spectra (EIS) demonstrate the advantage of PdS for promoting the charge separation. Due to the corrosion-resistant nature of PdS in H2S-rich reaction media, MnS/In2S3/PdS present good stability as well. This work sheds light on the positive effect on the enhanced activity and stability of the corresponding system resulting from the preferable anchoring of highly dispersed PdS on In2S3 in the composite by chemical Pd-SIn bond. Not only the high dispersion but also the preferable anchoring of the cocatalyst in the composite could hence inspire people for more rational designs of ternary composite in future.

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Section: Aqy (%) =mentioning

confidence: 99%

Highly dispersed PdS preferably anchored on In2S3 of MnS/In2S3 composite for effective and stable hydrogen production from H2S

Doronkin

et al. 2019

Journal of Catalysis

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“…Moreover, Kong et al [19] reported that the concentration of bulk OVs in TiO 2 can adjust the photocatalytic e ciency. Wei et al [20] investigated the adsorption properties of H 2 S on rutile TiO 2 (110) surface with different OV coverage. Since oxygen vacancy has an important effect on photocatalytic activity, it is of great signi cance to introduce oxygen vacancy in a controlled manner.…”

Section: Introductionmentioning

confidence: 99%

Effect of oxygen vacancy concentration on the photocatalytic hydrogen evolution performance of anatase TiO2: DFT and experimental studies

Jia

Gao

Shen

et al. 2021

J Mater Sci: Mater Electron

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Oxygen vacancies (OVs) are important for changing the geometric and electronic structure as well as the chemical properties of anatase TiO 2 . In this work, we performed a DFT calculation on the electronic structure and catalytic performance of anatase TiO 2 (101) with different numbers of OVs. A comparison of the measured XRD results with the simulated ones of TiO 2 demonstrates that OVs can cause changes in the crystal structure. The changes in the electronic structure (Mulliken charges, band structure, and partial density of states) and water splitting on TiO 2 (101) surfaces were investigated as a function of oxygen vacancy concentration. The results show that the introduction of oxygen vacancy forms impurity levels below the conduction band of Ti 3d orbitals, and electrons can gradually transit from VB to CB through the impurity levels. However, when oxygen vacancy concentration is too high, the maximum electron transition energy increases and the promotion effect of oxygen vacancy on water splitting is weakened. This work would provide more enlightenment and information for the design of defective TiO 2 with higher photocatalytic activity.

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“…Introduction of nonmetal elements, such as S, N, Si, C, B, P, and Cl, could efficiently enhance TiO 2 visible light absorption and enhance its photocatalytic activity. − For example, previous experimental studies have found that the S-doped TiO 2 shows a strong visible light absorbance. , Theoretically, the sulfur impurities provide defected states in the TiO 2 band gap and enhance its visible light absorption. − However, there are few studies on the mechanism of the formation of S-doped TiO 2 . Chen et al showed that H 2 S can be converted into S and H 2 O on TiO 2 surface .…”

Section: Introductionmentioning

confidence: 99%

Interplay between H₂S and Anatase TiO₂(101) Surface: The Effect of Subsurface Oxygen Vacancy

et al. 2022

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The interaction between H 2 S and oxygen vacancy on the anatase TiO 2 (101) surface has been theoretically studied by using first-principles calculations. On one hand, it is found that the relative stability of the subsurface and surface V O could be reversed by H 2 S adsorption, and the surface V O becomes energetically more favorable than the subsurface V O . Meanwhile, the adsorption of H 2 S also can efficiently facilitate V O diffusion from the subsurface layer to the surface layer. On the other hand, the results show that both the subsurface and the surface V O s can facilitate the H 2 S dissociation. Subsurface V O can facilitate the H 2 S dissociation directly. In contrast, the H 2 S dissociates on the surface with surface V O by two indirect pathways. Specifically, after H 2 S dissociation on the surface with surface V O , the adsorption of the two complete dissociative H 2 S are energetically more stable than that of the surface with subsurface V O , and the sulfur atoms from H 2 S fill in the surface V O site and form stable S-doped TiO 2 surfaces. This conclusion reveals the essential interaction between H 2 S and a subsurface oxygen vacancy, which may provide a possible way to illuminate the origin of the photocatalytic activity of the anatase TiO 2 (101) surface, and offers a possible method to obtain the S-doped TiO 2 surface.

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The role of high oxygen vacancy concentration on modification of surface properties and H2S adsorption on the rutile TiO2 (110)

Cited by 23 publications

References 51 publications

Highly dispersed PdS preferably anchored on In2S3 of MnS/In2S3 composite for effective and stable hydrogen production from H2S

Highly dispersed PdS preferably anchored on In2S3 of MnS/In2S3 composite for effective and stable hydrogen production from H2S

Effect of oxygen vacancy concentration on the photocatalytic hydrogen evolution performance of anatase TiO2: DFT and experimental studies

Interplay between H₂S and Anatase TiO₂(101) Surface: The Effect of Subsurface Oxygen Vacancy

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The role of high oxygen vacancy concentration on modification of surface properties and H2S adsorption on the rutile TiO2 (110)

Cited by 23 publications

References 51 publications

Highly dispersed PdS preferably anchored on In2S3 of MnS/In2S3 composite for effective and stable hydrogen production from H2S

Highly dispersed PdS preferably anchored on In2S3 of MnS/In2S3 composite for effective and stable hydrogen production from H2S

Effect of oxygen vacancy concentration on the photocatalytic hydrogen evolution performance of anatase TiO2: DFT and experimental studies

Interplay between H2S and Anatase TiO2(101) Surface: The Effect of Subsurface Oxygen Vacancy

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Interplay between H₂S and Anatase TiO₂(101) Surface: The Effect of Subsurface Oxygen Vacancy