First-Principles Study of H&lt;sub&gt;2&lt;/sub&gt; Dissociative Adsorption Reactions on WO&lt;sub&gt;3&lt;/sub&gt; Surfaces

Xianggui, Tian; Zhang, Yue; Tai-Sheng, Yang

doi:10.3866/pku.whxb201203021

Cited by 8 publications

(3 citation statements)

References 27 publications

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“…Our calculated results of adsorption energies are denoted in tables 2 and 3. It is found that a part of adsorption energies are negative, which suggests that CH 4 molecule is adsorbed at the adsorption site 3.83 0.40 Tian et al [73] 3.82 0.59 1 has a free bond and is also the outermost atom, this result is reasonable and also suggested by other calculations related with WO 3 surfaces [78,79].…”

Section: Bulk Propertiessupporting

confidence: 69%

“…where E slab (W n O 3n ) is the total energy of the slab, E bulk (WO 3 ) is the total energy of cubic WO 3 unit cell, n is the number of W atoms in the supercell, and S is the surface area of WO 3 (001). The results of the research [73] show that the c(2×2) reconstruction is energetically the most favorable with the lowest surface energy, and the WO 3 (001) surface is the most stable surface, which is in good agreement with that obtained from experimental low-energy electron diffraction and scanning tunneling microscope studies of the WO 3 (001) surface [62]. In order to better discuss the effect of Au atom doping on WO 3 adsorption performance, we choose two doping sites as comparison.…”

Section: Bulk Propertiesmentioning

confidence: 99%

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A periodic DFT study on adsorption of small molecules (CH₄, CO, H₂O, H₂S, NH₃) on the WO₃ (001) surface-supported Au

Lin¹,

Huang²,

Yu³

et al. 2020

Commun. Theor. Phys.

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Gas molecules (such as CH4, CO, H2O, H2S, NH3) adsorption on the pure and Au-doped WO3(001) surface have been studied by Density functional theory calculations with generalized gradient approximation. Based on the the calculation of adsorption energy, we found the most stable adsorption site for gas molecules by comparing the adsorption energies of different gas molecules on the WO3(001) surface. We have also compared the adsorption energy of five different gas molecules on the WO3(001) surface, our calculation results show that when the five kinds of gases are adsorbed on the pure WO3(001) surface, the order of the surface adsorption energy is CO > H2S > CH4 > H2O > NH3. And the results show that NH3 is the most easily adsorbed gas among the other four gases adsorbed on the surface of pure WO3(001) surface. We also calculated the five different gases on the Au-doped WO3(001) surface. The order of adsorption energy was found to be different from the previous calculation: CO > CH4 > H2S > H2O > NH3. These results provide a new route for the potential applications of Au-doped WO3 in gas molecules adsorption.

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Section: Bulk Propertiessupporting

confidence: 69%

Section: Bulk Propertiesmentioning

confidence: 99%

A periodic DFT study on adsorption of small molecules (CH₄, CO, H₂O, H₂S, NH₃) on the WO₃ (001) surface-supported Au

Lin¹,

Huang²,

Yu³

et al. 2020

Commun. Theor. Phys.

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“…Therefore, the current study intends to choose HDR as a probe reaction to evaluate the influence of first-row transition metals supported on world’s smallest cage C 20 fullerenes as SACs and their catalytic performance. Nowadays, quantum chemical-based density functional theory (DFT) simulations are considered as the highly effective approach to evaluate the nature of a catalyst and corresponding catalytic efficiency. − Hence, the density functional theory calculation method is adopted to systematically probe the hydrogen dissociation on transition metal (M = Sc–Zn)-doped C 20 fullerenes as SACs to elucidate the catalytic performance of designed catalysts. Furthermore, the designed catalysts are investigated for stability, improved hydrogen adsorption capacity, and their catalytic activity for hydrogen dissociation reaction.…”

Section: Introductionmentioning

confidence: 99%

Transition Metal-Doped C₂₀ Fullerene-Based Single-Atom Catalysts with High Catalytic Activity for Hydrogen Dissociation Reaction

et al. 2023

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Hydrogen dissociation is a key step in almost all hydrogenation reactions; therefore, an efficient and cost-effective catalyst with a favorable band structure for this step is highly desirable. In the current work, transition metal-based C20 (M@C20) complexes are designed and evaluated as single-atom catalysts (SACs) for hydrogen dissociation reaction (HDR). Interaction energy (E int) analysis reveals that all the M@C20 complexes are thermodynamically stable, whereas the highest stability is observed for the Ni@C20 complex (E int = −6.14 eV). Moreover, the best catalytic performance for H2 dissociation reaction is computed for the Zn@C20 catalyst (E ads = 0.53 eV) followed by Ti@C20 (E ads = 0.65 eV) and Sc@C20 (E ads = 0.76 eV) among all considered catalysts. QTAIM analyses reveal covalent or shared shell interactions in H2* + M@C20 systems, which promote the process of H2 dissociation over M@C20 complexes. NBO and EDD analyses declare that transfer of charge from the metal atom to the antibonding orbital of H2 causes dissociation of the H–H bond. Overall outcomes of this study reveal that the Zn@C20 catalyst can act as a highly efficient, low-cost, abundant, and precious metal-free SAC to effectively catalyze HDR.

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Study on mechanism of hydrogen adsorption on WO₃, W₂₀O₅₈, and W₁₈O₄₉

Jiang

Xiao

et al. 2019

Int J of Quantum Chemistry

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The density functional theory (DFT) calculation of hydrogen adsorption on tungsten oxides and calculation of the crystal structure of WO 3 , W 20 O 58 , and W 18 O 49 were performed . These calculations suggest that the length of W-O bonds in WO 3 are 1.913 Å, the length of 66% W-O bonds in W 20 O 58 is 1.8 to 1.9 Å, and the length of 43.48% W-O bonds in W 18 O 49 is longer than 2.0 Å. The hydrate (WO 2 [OH] 2 ), as an autocatalyst in the hydrogen reduction process, was found in the particular adsorption configuration of W 18 O 49 . The WO 3 and W 20 O 58 were completely reduced within 40 to 60 minutes at a temperature of 1000 C and at a hydrogen flow rate of 200 mL/min, while W 18 O 49 was completely reduced within 20 to 40 minutes. The phase composition and micromorphology of raw material and production were studied by both X-ray diffraction analysis (XRD) and FE-SEM technology. The differences of the mechanism of hydrogen adsorption on WO 3 , W 20 O 58 , and W 18 O 49 were explored based on the density functional theory calculation and the hydrogen reduction experiments. K E Y W O R D S density functional theory, FE-SEM technology, hydrogen adsorption, tungsten oxides, X-ray diffraction analysis

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First-Principles Study of H<sub>2</sub> Dissociative Adsorption Reactions on WO<sub>3</sub> Surfaces

Cited by 8 publications

References 27 publications

A periodic DFT study on adsorption of small molecules (CH₄, CO, H₂O, H₂S, NH₃) on the WO₃ (001) surface-supported Au

A periodic DFT study on adsorption of small molecules (CH₄, CO, H₂O, H₂S, NH₃) on the WO₃ (001) surface-supported Au

Transition Metal-Doped C₂₀ Fullerene-Based Single-Atom Catalysts with High Catalytic Activity for Hydrogen Dissociation Reaction

Study on mechanism of hydrogen adsorption on WO₃, W₂₀O₅₈, and W₁₈O₄₉

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First-Principles Study of H<sub>2</sub> Dissociative Adsorption Reactions on WO<sub>3</sub> Surfaces

Cited by 8 publications

References 27 publications

A periodic DFT study on adsorption of small molecules (CH4, CO, H2O, H2S, NH3) on the WO3 (001) surface-supported Au

A periodic DFT study on adsorption of small molecules (CH4, CO, H2O, H2S, NH3) on the WO3 (001) surface-supported Au

Transition Metal-Doped C20 Fullerene-Based Single-Atom Catalysts with High Catalytic Activity for Hydrogen Dissociation Reaction

Study on mechanism of hydrogen adsorption on WO3, W20O58, and W18O49

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Product

Resources

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A periodic DFT study on adsorption of small molecules (CH₄, CO, H₂O, H₂S, NH₃) on the WO₃ (001) surface-supported Au

A periodic DFT study on adsorption of small molecules (CH₄, CO, H₂O, H₂S, NH₃) on the WO₃ (001) surface-supported Au

Transition Metal-Doped C₂₀ Fullerene-Based Single-Atom Catalysts with High Catalytic Activity for Hydrogen Dissociation Reaction

Study on mechanism of hydrogen adsorption on WO₃, W₂₀O₅₈, and W₁₈O₄₉