The influence of different functional groups on quantum capacitance, electronic and optical properties of Hf2C MXene

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

doi:10.1016/j.apsusc.2022.154830

Cited by 11 publications

(4 citation statements)

References 46 publications

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“…Heat of formation (DH) is a crucial thermodynamic property that has been widely used as a criterion to assess the thermodynamic stability of materials. 14,47,48 As DH is the energy change associated with the formation of one mole of a compound from its elemental constituents, DH o 0 eV per atom implies that the energy is released during the formation, indicating that the resulting compound is more stable than its elemental constituents. Therefore, MXenes with DH o 0 eV per atom must be identified within the 23 857 MXenes for further analysis.…”

Section: Resultsmentioning

confidence: 99%

Exploring the large chemical space in search of thermodynamically stable and mechanically robust MXenes via machine learning

Park,

Kim,

Kim

et al. 2024

Phys. Chem. Chem. Phys.

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Section: Resultsmentioning

confidence: 99%

Exploring the large chemical space in search of thermodynamically stable and mechanically robust MXenes via machine learning

Park,

Kim,

Kim

et al. 2024

Phys. Chem. Chem. Phys.

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“…The current study aims to research and design more half metals for spintronics applications based on MXene, we thus discuss only the antiferromagnetic characteristics below. In addition, it was observed during the experiment that when the MAX phase was etched by HF solution, the outer layer was easily terminated with F, O and OH functional groups [39]. Therefore, we chose these three Janus functional (F, O, OH) groups to modify Cr 2 C MXene, and these functional groups will enrich the electronic and magnetic properties of MXenes [40].…”

Section: Computational Detailsmentioning

confidence: 99%

The first-principles study on the magnetic and electronic properties of Janus Cr-based MXene

Sun,

Zong,

Yang

et al. 2024

Phys. Scr.

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Using the first-principles calculations, the geometric, magnetic and electronic properties of two-dimensional Janus MXenes Cr2CAB (A/B = F, O, OH) were investigated. The results show that Cr2COF, Cr2CO(OH) and Cr2CF(OH) all exhibit A-type antiferromagnetic. The Janus MXene Cr2CO(OH) and Cr2COF are half-metals with the atomic orbital of Cr-d and O-p states contributing to the metal states at the Fermi level in spin up channel. However, Cr2CF(OH) is a semiconductor. Bader charge and geometric structure analyses show that the electron transfer number difference between the O2- and F-/OH- groups and the bond length difference between Cr-O and Cr-OH/F lead to an unequal interaction at the two ends, resulting in a transition from semiconductor properties of Cr2CT2 (T = F, OH) to half-metal of Cr2CAB (A = O; B = F, OH). These findings highlight the importance of surface groups on tuning the magnetic and electronic properties of MXene, which benefits to the applications of two-dimensional Janus MXenes in spintronics.

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“…Liu et al studied the C Q of Hf 2 CT 2 (T = -O, -F, -S, -Cl, -OH, -Se) [ 116 ]. Their results show that the maximum C Q value of Hf 2 C is 549 μF/cm 2 (0.56 V).…”

Section: Research Progress Of 2d Electrode Materials For Edlcsmentioning

confidence: 99%

“…The surfaces of MXenes are often bound by mixed terminations, mainly -O, -F, and -OH [ 117 ]. Therefore, Liu et al considered MXene groups with a mixed termination of -O, -F, and -OH [ 116 ]. The results show the symmetrical characteristics of C Q - V curves for all three groups, with the highest C Q at zero potential of 778.82, 552.17, and 177.97 μF/cm 2 , respectively ( Figure 5 b).…”

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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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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The influence of different functional groups on quantum capacitance, electronic and optical properties of Hf2C MXene

Cited by 11 publications

References 46 publications

Exploring the large chemical space in search of thermodynamically stable and mechanically robust MXenes via machine learning

Exploring the large chemical space in search of thermodynamically stable and mechanically robust MXenes via machine learning

The first-principles study on the magnetic and electronic properties of Janus Cr-based MXene

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

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