Vanadium carbide coating as hydrogen permeation barrier: A DFT study

Liu, Yu; Huang, Shaosong; Ding, Jing; Yang, Yongqing

doi:10.1016/j.ijhydene.2019.01.049

Cited by 32 publications

(8 citation statements)

References 44 publications

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Section: Introductionmentioning

confidence: 99%

“…11,12 Among them, VC is valued for its high hardness and thermal stability, which not only improves the wear resistance of the material, 13,14 but also acts as an effective barrier to hydrogen permeation. 15 The solubility of H atoms in VC traps is generally higher than in other traps, which significantly reduces the occurrence of HE. [16][17][18][19][20][21] Tetrahedral interstitial, trigonal interstitial and vacancies in VC crystals are often regarded as irreversible hydrogen traps.…”

Section: Introductionmentioning

confidence: 99%

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First-principles insights into hydrogen trapping in interstitial-vacancy complexes in vanadium carbide

Tang

Peng

et al. 2022

Phys. Chem. Chem. Phys.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

First-principles insights into hydrogen trapping in interstitial-vacancy complexes in vanadium carbide

Tang

Peng

et al. 2022

Phys. Chem. Chem. Phys.

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“…The hydrogen permeation barrier of vanadium carbide is equivalent to the traditional α-Al 2 O 3 hydrogen permeation coating. 53,54 2.3.3. Polymers.…”

Section: Carbides Silicon Carbide (Sic)mentioning

confidence: 99%

Mechanism and Evaluation of Hydrogen Permeation Barriers: A Critical Review

Li,

Barzagli,

Liu

et al. 2023

Ind. Eng. Chem. Res.

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“…As the temperature increased, the desorption of C 6 H 10 became easier, but the catalytic activity will decrease due to the larger energy barrier. [31]…”

Section: Diels-alder Cycloaddition Reaction Mechanism At Various Reaction Temperaturesmentioning

confidence: 99%

“…At a temperature of 100 K, all the systems have the lowest activation energy barriers (unit: energies in kcal mol À 1 ) and increase in the order of Pd (À 2.13) > Pt (2.83) > Co (4.21) > Rh (8.51) > Fe (12.62) > Ru (17.64) > Ir (19.00) > Os (27.33) > Mn (84.79), indicating that almost no energy barrier for Pd, Pt, Co and Rh SACs systems in an ultra-low temperature. [31] It is important to note that the negative energy barrier value of Pd TS indicates inapplicability of the transition state theory. However, it is certain that this reaction process doesn't need to cross an energy barrier at 100 K. Accordingly, we focused on the subsequent study of using Pd 1 /PTA, Pt 1 /PTA, Co 1 /PTA and Rh 1 /PTA SACs for DÀ A cycloaddition reaction.…”

Section: Diels-alder Cycloaddition Reaction Mechanism At Various Reaction Temperaturesmentioning

confidence: 99%

Temperature‐Dependent Diels‐Alder Cycloaddition on Polyoxometalate‐Supported Single‐Atom Catalysts M₁/PTA (M=Mn, Fe, Co, Ru, Rh, Pd, Os, Ir and Pt; PTA=[PW₁₂₄₀]³⁻)

et al. 2021

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Diels-Alder (DÀ A) reaction shaped both the art and science of total synthesis to some degree, while the effect of temperature on DÀ A activity over polyoxometalates supported single-atom catalysts (SACs) has been infrequently studied and simulated using theoretical calculations. Herein, cycloaddition of 1,3butadiene (C 4 H 6 ) and ethylene (C 2 H 4 ) was employed as a model DÀ A reaction. The multitudes of SACs M 1 /PTA (M=Mn, Fe, Co, Ru, Rh, Pd, Os, Ir and Pt; PTA=[PW 12 O 40 ] 3À ) were examined by DFT-M06l computations to understand the reaction mechanism on a molecular level. The adsorption energies of reactant and product, and activation energy barriers for all the studied SAC systems have the same variation trends with the temperature variations. Considering that the adsorption for C 4 H 6 is always stronger than that of C 2 H 4 in all the studied systems, the initial adsorption configurations is the M 1 /PTA SACs adsorbed one C 4 H 6 molecule. Three SACs, namely the Co 1 /PTA and Rh 1 /PTA at 100 K, Rh 1 /PTA at 300 K were identified, which show predominant catalytic activity and the corresponding activation energy barriers are 4.21, 8.51 and 5.11 kcal mol À 1 , respectively. The bonding interaction between adsorbate C 4 H 6 and SACs arises from the occupied molecular orbitals (MOs) with a mixture of π orbitals of C 4 H 6 and d atomic orbitals of the metal single atom. These theoretical calculations give new guidelines to develop high catalytic activity and cost-effective SACs towards the DÀ A reaction.

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Vanadium carbide coating as hydrogen permeation barrier: A DFT study

Cited by 32 publications

References 44 publications

First-principles insights into hydrogen trapping in interstitial-vacancy complexes in vanadium carbide

First-principles insights into hydrogen trapping in interstitial-vacancy complexes in vanadium carbide

Mechanism and Evaluation of Hydrogen Permeation Barriers: A Critical Review

Temperature‐Dependent Diels‐Alder Cycloaddition on Polyoxometalate‐Supported Single‐Atom Catalysts M₁/PTA (M=Mn, Fe, Co, Ru, Rh, Pd, Os, Ir and Pt; PTA=[PW₁₂₄₀]³⁻)

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Vanadium carbide coating as hydrogen permeation barrier: A DFT study

Cited by 32 publications

References 44 publications

First-principles insights into hydrogen trapping in interstitial-vacancy complexes in vanadium carbide

First-principles insights into hydrogen trapping in interstitial-vacancy complexes in vanadium carbide

Mechanism and Evaluation of Hydrogen Permeation Barriers: A Critical Review

Temperature‐Dependent Diels‐Alder Cycloaddition on Polyoxometalate‐Supported Single‐Atom Catalysts M1/PTA (M=Mn, Fe, Co, Ru, Rh, Pd, Os, Ir and Pt; PTA=[PW1240]3−)

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Temperature‐Dependent Diels‐Alder Cycloaddition on Polyoxometalate‐Supported Single‐Atom Catalysts M₁/PTA (M=Mn, Fe, Co, Ru, Rh, Pd, Os, Ir and Pt; PTA=[PW₁₂₄₀]³⁻)