Strain-controlled DHP-graphene for ultrahigh-performance hydrogen purification

Wang, Maohuai; Zhai, Wanru; Zhou, Sainan; Lu, Xiaoqing; Wu, Chi‐Man Lawrence

doi:10.1016/j.apsusc.2021.149575

Cited by 5 publications

(1 citation statement)

References 40 publications

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“…Hydrogen is the most potential renewable source to alternative fossil fuels and is viably produced in an environmentally friendly manner by electroreduction of H 2 O to high purity H 2 . − As an uphill hydrogen evolution reaction (HER) requires high voltage (1.8–2.0 V), the sluggish kinetics makes practical application difficult. , In this regard, Pt/Pd-based metal catalysts are regarded as unrivaled catalysts in minimizing overpotential and increasing reaction rates. However, Pt and Pd are of low natural abundance and are expensive. , Therefore, a great deal of experimental and theoretical work has been carried out to search for Pt/Pd alternative catalysts. − Recently, single-atom catalysts (SACs), which provide excellent catalytic activity, are considered to be effective to reduce the cost of traditional pure Pt/Pd catalysts .…”

Section: Introductionmentioning

confidence: 99%

Theoretical Screening of Transition Metal-Embedded Ti₂N for High-Efficiency Hydrogen Evolution Reaction

Kong

Wang

2022

ACS Sustainable Chem. Eng.

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Transition metals (TMs) have been widely employed to realize various electrocatalytic applications of pristine materials. Herein, via density functional theory (DFT), the potential for the hydrogen evolution reaction (HER) of all single TMs embedded in Ti 2 N was screened. Our results show that embedded single TMs can tune the hydrogen adsorption with a volcano-like tendency, and Mo-Ti 2 N stands out with an optimal Gibbs free energy (ΔG H ) of −0.097 eV. This can be further improved with an optimal ΔG H close to thermal neutrality by applying 1.2% tensile strain to Mo−Ti 2 N, and the excellent exchange current density exceeds that of most conventional metal catalysts. The chemical nature of the Mo−H bond under strain was analyzed by revealing the changes in internal electronic structure and establishing the relationship with adsorption energy. The results reveal the bonding mechanisms to clearly show that a single TM atom embedded in Ti 2 N such as Mo-Ti 2 N is a feasible electrocatalyst for HER.

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Section: Introductionmentioning

confidence: 99%

Theoretical Screening of Transition Metal-Embedded Ti₂N for High-Efficiency Hydrogen Evolution Reaction

Kong

Wang

2022

ACS Sustainable Chem. Eng.

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A systematic study of switching, optoelectronics, and gas‐sensitive properties of PCF‐graphene‐based nanodevices: Insights from DFT study

Yang,

Chen,

Xie

et al. 2024

Carbon Neutralization

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Two‐dimensional materials exhibit significant potential and wide‐ranging application prospects owing to their remarkable tunability, pronounced quantum confinement effects, and notable surface sensitivity. The switching, optoelectronics, and gas‐sensitive properties of the new carbon material poly‐cyclooctatetraene framework (PCF)‐graphene were systematically studied using density functional theory combined with the nonequilibrium Green's function method. First, the diode device based on PCF‐graphene monolayer exhibited an impressive switching ratio of 106, demonstrating excellent diode characteristics. Moreover, in the investigation of the pin junction utilizing monolayer PCF‐graphene, it is noteworthy that significant photocurrent responses were observed in both the zigzag and armchair directions, specifically within the visible and ultraviolet regions. Finally, gas sensors employing monolayer and bilayer PCF‐graphene demonstrate significant chemical adsorption capabilities for NO and NO2. Notably, the maximum gas sensitivity for NO is achieved in monolayer PCF‐graphene, reaching 322% at a bias voltage of 1.0 V. Meanwhile, for bilayer PCF‐graphene‐based gas sensor, the maximum gas sensitivity reaches 52% at a bias voltage of 0.4 V. In addition, the study also examined the influence of various environmental conditions, specifically H2O, O, and OH, on the system under investigation. The obtained results emphasize the multifunctional properties of PCF‐graphene, exhibiting significant potential for various applications, including switching devices, optoelectronic devices, and gas sensors.

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Graphenyldiene: A new sp2-graphene-like nanosheet

Laranjeira,

Martins,

Denis

et al. 2024

Carbon Trends

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Strain-controlled DHP-graphene for ultrahigh-performance hydrogen purification

Cited by 5 publications

References 40 publications

Theoretical Screening of Transition Metal-Embedded Ti₂N for High-Efficiency Hydrogen Evolution Reaction

Theoretical Screening of Transition Metal-Embedded Ti₂N for High-Efficiency Hydrogen Evolution Reaction

A systematic study of switching, optoelectronics, and gas‐sensitive properties of PCF‐graphene‐based nanodevices: Insights from DFT study

Graphenyldiene: A new sp2-graphene-like nanosheet

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Strain-controlled DHP-graphene for ultrahigh-performance hydrogen purification

Cited by 5 publications

References 40 publications

Theoretical Screening of Transition Metal-Embedded Ti2N for High-Efficiency Hydrogen Evolution Reaction

Theoretical Screening of Transition Metal-Embedded Ti2N for High-Efficiency Hydrogen Evolution Reaction

A systematic study of switching, optoelectronics, and gas‐sensitive properties of PCF‐graphene‐based nanodevices: Insights from DFT study

Graphenyldiene: A new sp2-graphene-like nanosheet

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Theoretical Screening of Transition Metal-Embedded Ti₂N for High-Efficiency Hydrogen Evolution Reaction

Theoretical Screening of Transition Metal-Embedded Ti₂N for High-Efficiency Hydrogen Evolution Reaction