Biaxial strain tunable quantum capacitance and photocatalytic properties of Hf2CO2 monolayer

Cui, Xing-Hao; Li, Xiaohong; Jin, Xiujuan; Yan, Hai-Tao; Zhang, Rui-Zhou; Cui, Hong‐Ling

doi:10.1016/j.apsusc.2023.156579

Cited by 10 publications

(8 citation statements)

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“…More interestingly, Cui et al explored the C Q of Hf 2 CO 2 monolayers under bi-axial strain [ 119 ]. Strain is a common strategy to modulate the properties of materials, which can tune the electronic structure of the material, thus affecting many physical properties of the material.…”

Section: Research Progress Of 2d Electrode Materials For Edlcsmentioning

confidence: 99%

“…For example, it has been experimentally demonstrated that the introduction of tensile strain can lead to a transition from direct to indirect bandgap in the MoS monolayer, which expands the light absorption range and reduces the complexation of photogenerated carriers. Cui et al have demonstrated that strain can significantly modulate the electronic structure of Hf 2 CO 2 monolayers, which has a very important impact on the material properties [ 119 ]. The results show that the maximum C Q values of strain-free Hf 2 CO 2 are 1.57 μF/cm 2 (0 V) and 78.99 μF/cm 2 (−0.6 V) under positive and negative bias, respectively.…”

Section: Research Progress Of 2d Electrode Materials For Edlcsmentioning

confidence: 99%

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Theoretical Studies on the Quantum Capacitance of Two-Dimensional Electrode Materials for Supercapacitors

et al. 2023

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In recent years, supercapacitors have been widely used in the fields of energy, transportation, and industry. Among them, electrical double-layer capacitors (EDLCs) have attracted attention because of their dramatically high power density. With the rapid development of computational methods, theoretical studies on the physical and chemical properties of electrode materials have provided important support for the preparation of EDLCs with higher performance. Besides the widely studied double-layer capacitance (CD), quantum capacitance (CQ), which has long been ignored, is another important factor to improve the total capacitance (CT) of an electrode. In this paper, we survey the recent theoretical progress on the CQ of two-dimensional (2D) electrode materials in EDLCs and classify the electrode materials mainly into graphene-like 2D main group elements and compounds, transition metal carbides/nitrides (MXenes), and transition metal dichalcogenides (TMDs). In addition, we summarize the influence of different modification routes (including doping, metal-adsorption, vacancy, and surface functionalization) on the CQ characteristics in the voltage range of ±0.6 V. Finally, we discuss the current difficulties in the theoretical study of supercapacitor electrode materials and provide our outlook on the future development of EDLCs in the field of energy storage.

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Section: Research Progress Of 2d Electrode Materials For Edlcsmentioning

confidence: 99%

Section: Research Progress Of 2d Electrode Materials For Edlcsmentioning

confidence: 99%

Theoretical Studies on the Quantum Capacitance of Two-Dimensional Electrode Materials for Supercapacitors

et al. 2023

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“…These hence permit the utilization of metal carbides as semiconductors in the field of photocatalysis. Y 2 CF 2 82 and Ti 2 CO 2 68 were reported to be feasible semiconductor photocatalysts for HER and CO 2 RR, while Zr 2 CO 2 , 61 Hf 2 CO 2 , 61,84 Sc 2 CF 2 , 85 Cr 2 CT 2 (T = H, F, Cl), 86 and (Zr 0.5 Hf 0.5 ) 2 CO 2 64 were highly potential photocatalyst candidates in solar‐driven OWS. Recently, Y 2 CF 2 and Lu 2 CF 2 were found to be capable of catalyzing OER in strained and unstrained states upon light irradiation 87 .…”

Section: Fundamental Mechanisms Of Metal Carbide‐based Photocatalystsmentioning

confidence: 99%

Transition metal carbide‐based photocatalysts for artificial photosynthesis

Wong,

Foo,

Siang

et al. 2023

SmartMat

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Transition metal carbides, including both MXene and non‐MXene metal carbides, have enjoyed a soaring reputation in recent years. Benefitting from their intriguing physical and chemical characteristics, they shine in multifarious research fields and currently, they have emerged as promising nanomaterials for photocatalysis in energy and environmental science. Herein, based on the recent theoretical research and experimental studies, a systematic and comprehensive review of the expeditious advances of metal carbides and their nano‐architectures in the flourishing arena of photocatalysis is presented. The fundamental mechanism involved in photocatalysis with metal carbides serving as semiconductors or cocatalysts is thoroughly discussed. Besides, we highlight the main synthetic strategies of MXene and non‐MXene metal carbides and unravel the structural properties of the as‐obtained metal carbides via different fabrication routes to establish and elucidate their intriguing role in ameliorating photocatalytic activity. Moreover, the state‐of‐the‐art advancements of metal carbides in diverse photocatalytic applications, including hydrogen evolution reaction, oxygen evolution reaction, overall water splitting, and carbon dioxide reduction reaction, are summarized. In particular, insights into the structure–activity relationship of metal carbide in photocatalysis are elucidated. Finally, this review concludes with the ongoing challenges and perspectives on the future directions of metal carbides in the realm of photocatalysis.

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“…Two-dimensional (2D) materials have attracted great interest because of the superior performances caused by the reduced dimension since 2004 . Theoretical investigation indicates that 2D materials have superior properties such as high elastic stiffness, electronic properties, and energy storage characteristics. − Their atomically thin character also offers an excellent platform to design high-performance devices and develop next-generation technology. , …”

Section: Introductionmentioning

confidence: 99%

First-Principles Calculations of the Phonon, Elastic, and Thermoelectric Properties of a Ti₂CO₂ Monolayer

Yin,

Li,

Zhang

et al. 2023

ACS Omega

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The phonon, elastic, and thermoelectric properties of Ti 2 CO 2 are investigated by first-principles calculations. The dynamic and mechanical stabilities of Ti 2 CO 2 are confirmed. The Ti 2 CO 2 monolayer exhibits strong acoustic–optical coupling with the lowest optical frequency of 122.83 cm –1 . The TA mode originates from the contribution of Ti(XY) vibrations and has the largest gruneisen parameter at the Γ point; the LA mode has the main contribution of O(XY) and Ti(XY) vibrations and has the lowest gruneisen parameter at the M point. The analysis of the phonon spectrum indicates that the vibration contributions from C, O, and Ti atoms are mainly located in the low-, middle-, and high-energy regions, respectively. The Seebeck coefficient and electronic conductivity increase with increasing carrier concentration under room temperature. The analysis of mechanical properties shows that Ti 2 CO 2 possesses a larger Young’s modulus and bending modulus, which has a better ability to resist deformation. Thermal properties are further investigated.

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Biaxial strain tunable quantum capacitance and photocatalytic properties of Hf2CO2 monolayer

Cited by 10 publications

References 68 publications

Theoretical Studies on the Quantum Capacitance of Two-Dimensional Electrode Materials for Supercapacitors

Theoretical Studies on the Quantum Capacitance of Two-Dimensional Electrode Materials for Supercapacitors

Transition metal carbide‐based photocatalysts for artificial photosynthesis

First-Principles Calculations of the Phonon, Elastic, and Thermoelectric Properties of a Ti₂CO₂ Monolayer

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Biaxial strain tunable quantum capacitance and photocatalytic properties of Hf2CO2 monolayer

Cited by 10 publications

References 68 publications

Theoretical Studies on the Quantum Capacitance of Two-Dimensional Electrode Materials for Supercapacitors

Theoretical Studies on the Quantum Capacitance of Two-Dimensional Electrode Materials for Supercapacitors

Transition metal carbide‐based photocatalysts for artificial photosynthesis

First-Principles Calculations of the Phonon, Elastic, and Thermoelectric Properties of a Ti2CO2 Monolayer

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First-Principles Calculations of the Phonon, Elastic, and Thermoelectric Properties of a Ti₂CO₂ Monolayer