Achieving high hydrogen evolution reaction activity of a Mo<sub>2</sub>C monolayer

Lou, Huan; Tong, Ying; Ma, Jiani; Zhang, Shoutao; Bergara, Aitor; Yang, Guochun

doi:10.1039/d0cp05053a

Cited by 12 publications

(12 citation statements)

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“…The photocatalytic decomposition of water to produce hydrogen is one of the effective ways to obtain clean and sustainable energy. Its large-scale application depends on achieving high-performance photocatalysts . 2D materials with abundant active sites and high specific surface area are ideal candidates for photocatalysts .…”

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confidence: 99%

Wide Band Gap P₃S Monolayer with Anisotropic and Ultrahigh Carrier Mobility

Wang

Tang

Lou

et al. 2021

J. Phys. Chem. Lett.

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Phosphorene has offered an additional advantage for developing new optoelectronic devices due to its anisotropic and high carrier mobility. However, its instability in air causes a rapid degradation of the performance of the device. Thus, improving the stability of phosphorene while maintaining its original properties has become the key to the development of high-performance electronic devices. Herein, we propose that the formation of two-dimensional (2D) P-rich P–S compounds could achieve this goal. First-principles swarm-structural searches revealed two previously unkonwn P3S and P2S monolayers. The P3S monolayer, consisting of n-bicyclo-P6 units along the armchair direction, exhibits anisotropic and wide band gap characteristics. Interestingly, its carrier mobility reaches 1.11 × 104 cm2 V–1 s–1 and is much higher than in phosphorene. Its electronic band gap and optical absorption coefficients in the ultraviolet region reach 2.71 eV and 105 cm–1, respectively. Additionally, the P3S monolayer has a high structural stability and resistance to air oxidation.

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confidence: 99%

Wide Band Gap P₃S Monolayer with Anisotropic and Ultrahigh Carrier Mobility

Wang

Tang

Lou

et al. 2021

J. Phys. Chem. Lett.

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“…where DEH, DZPE, and DS are the changes in the DFT total energies, zero-point energy, and entropy of a hydrogen atom when absorbing an electrocatalyst from an H2 molecule, respectively, and T is the system temperature. Here, we consider standard conditions (T = 298.15 K, p = 1 bar, pH = 0) and (DZPE − TDS) is set to 0.24 eV 28,44,54,61,62 . DEH can be calculated using either…”

Section: Methodsmentioning

confidence: 99%

“…for the average process 62 . Here, E(H2), E(X), and E(X+nH) are the total energies of the H2 molecule, electrocatalyst X, and electrocatalyst X with n hydrogen atoms, respectively.…”

Section: Deh = E(x+nh) -E(x+(n-1)h) -E(h2)/2mentioning

confidence: 99%

Substrate Effect on Hydrogen Evolution Reaction in Two-Dimensional Mo2C Monolayers

Min

Bang

2022

Preprint

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The physical and chemical properties of atomically thin two-dimensional (2D) materials can be modified by the substrates. In this study, the substrate effect on the electrocatalytic hydrogen evolution reaction (HER) in 2D Mo2C monolayers was investigated using first principles calculations. The isolated Mo2C monolayer shows large variation in HER activity depending on hydrogen coverage: it has relatively low activity at low hydrogen coverage but high activity at high hydrogen coverage. Among Ag, Au, Cu, and graphene substrates, the HRE activity is improved on the Ag and Cu substrates especially at low hydrogen coverage, while the effects of the Au and graphene substrates on the HER activity are insignificant. The improvement is caused by the charge redistribution in the Mo2C layer on the substrate, and therefore the HER activity becomes high for any hydrogen coverage on the Ag and Cu substrates. Our results suggest that, in two-dimensional electrocatalysis, the substrate has a degree of freedom to tune the catalytic activity.

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“…where DEH, DZPE, and DS are the changes in the DFT total energies, zero-point energy, and entropy of a hydrogen atom when absorbing an electrocatalyst from an H2 molecule, respectively, and T is the system temperature, which is usually room temperature. Here, (DZPE − TDS) is set to 0.24 eV [28,[45][46][47]. DEH can be calculated using either…”

Section: Calculation Methodsmentioning

confidence: 99%

“…for the average process [47]. Here, E(H2), E(X), and E(X+nH) are the total energies of the H2 molecule, electrocatalyst X, and electrocatalyst X with n hydrogen atoms, respectively.…”

Section: Calculation Methodsmentioning

confidence: 99%

Substrate Effect on Hydrogen Evolution Reaction in Two-Dimensional Mo2C Monolayers

Min

Bang

2021

Preprint

View full text Add to dashboard Cite

The physical and chemical properties of atomically thin two-dimensional (2D) materials can be modified by the substrates. In this study, the substrate effect on the electrocatalytic hydrogen evolution reaction (HER) in 2D Mo2C monolayers was investigated using first principles calculations. The isolated Mo2C monolayer shows large variation in HER activity depending on hydrogen coverage: it has relatively low activity at low hydrogen coverage but high activity at high hydrogen coverage. Ag, Au, Cu, and graphene were used as substrates to study the substrate effect. While the effects of the Au and graphene substrates on the HER activity are insignificant, Ag and Cu substrates improve the HRE activity, especially at low hydrogen coverage, by modifying the valence electrons in the Mo2C layer; therefore, the HER activity of the Mo2C monolayer becomes high for any hydrogen coverage. Our results suggest that, in two-dimensional electrocatalysis, the substrate has a degree of freedom to tune the catalytic activity.

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Achieving high hydrogen evolution reaction activity of a Mo₂C monolayer

Abstract: Two-dimensional Mo2C materials (1T and 2H phases) have emerged as promising electrocatalysts for the hydrogen evolution reaction (HER) due to their low cost, inherent metallicity, and high stability. Unfortunately, the...

Cited by 12 publications

References 94 publications

Wide Band Gap P₃S Monolayer with Anisotropic and Ultrahigh Carrier Mobility

Wide Band Gap P₃S Monolayer with Anisotropic and Ultrahigh Carrier Mobility

Substrate Effect on Hydrogen Evolution Reaction in Two-Dimensional Mo2C Monolayers

Substrate Effect on Hydrogen Evolution Reaction in Two-Dimensional Mo2C Monolayers

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Achieving high hydrogen evolution reaction activity of a Mo2C monolayer

Abstract: Two-dimensional Mo2C materials (1T and 2H phases) have emerged as promising electrocatalysts for the hydrogen evolution reaction (HER) due to their low cost, inherent metallicity, and high stability. Unfortunately, the...

Cited by 12 publications

References 94 publications

Wide Band Gap P3S Monolayer with Anisotropic and Ultrahigh Carrier Mobility

Wide Band Gap P3S Monolayer with Anisotropic and Ultrahigh Carrier Mobility

Substrate Effect on Hydrogen Evolution Reaction in Two-Dimensional Mo2C Monolayers

Substrate Effect on Hydrogen Evolution Reaction in Two-Dimensional Mo2C Monolayers

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Achieving high hydrogen evolution reaction activity of a Mo₂C monolayer

Wide Band Gap P₃S Monolayer with Anisotropic and Ultrahigh Carrier Mobility

Wide Band Gap P₃S Monolayer with Anisotropic and Ultrahigh Carrier Mobility