Functionalization Ti3C2 MXene by the adsorption or substitution of single metal atom

Gao, Yijing; Cao, Yongyong; Gu, Yilun; Han, Zhao Jun; Zhuang, Guilin; Deng, Shengwei; Zhong, Xing; Wei, Zhongzhe; Chen, Jianhua; Xiang, Pan; Wang, Jianguo

doi:10.1016/j.apsusc.2018.09.254

Cited by 68 publications

(52 citation statements)

References 62 publications

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“…[ 39 ] Meanwhile, the adsorption energy of S IV has a certain periodicity after arranging the elements in the order of atomicity, as shown in the orange curve in Figure 2b; hence, as the number of outermost electrons increases, Δ E TM‐ads in the same period gradually becomes weaker, which is consistent with the trend calculated in previous simulations. [ 40 ] Figure 2c shows the stacked histogram of the absolute value of the charge transfer number (|Δ e |) in TMs and O groups at S O‐IV and S F‐IV sites. As shown in Figure 2c, as the number of outermost electrons increases, the |Δ e | of both TM and O/F becomes progressively smaller.…”

Section: Resultsmentioning

confidence: 99%

Single Atom‐Modified Hybrid Transition Metal Carbides as Efficient Hydrogen Evolution Reaction Catalysts

Wei

Legut

et al. 2021

Adv Funct Materials

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2D transition metal carbides and nitrides (MXenes) are promising hydrogen evolution reaction (HER) catalysts owing to their metallic conductivity, abundant surface active sites, and high specific surface area. The introduction of a single transition metal atom (TM) at the surface is a good way to improve the HER performance of MXenes. However, the effect of TM on MXenes in previous theoretical studies focused on pure functional groups, and ignored the hybrid‐functionalized ones, which are mostly observed in experiments. Herein, the HER performance of four O/F ratios stable hybrids MXenes, Ti2CTx (T = O, F), is explored. Ti2CO1.33F0.67 exhibits superior HER catalytic activity, comparable to that of platinum metals. Further combinatorial screening of ≈200 TMs based on Ti2CTx structures suggests that Rh, Ti, Ir, and Pt are optimal TM candidates that enhance the sensitivity to strain modulation and reduce the activation barrier for hydrogen generation. A descriptor ψ is used to quantify HER performance and reveals the role of the electron filling of TM to the antibonding orbitals. These findings propose feasible candidates with high HER performance through single‐atom modification for hybrid‐functional MXenes, and a useful descriptor to screen for MXenes with desirable catalytic properties.

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Section: Resultsmentioning

confidence: 99%

Single Atom‐Modified Hybrid Transition Metal Carbides as Efficient Hydrogen Evolution Reaction Catalysts

Wei

Legut

et al. 2021

Adv Funct Materials

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“…Considering the previous discussion, we propose a new copper-based MXenes family: Cu 2 C, Cu 2 N, and Cu 2 O, which are isostructural to the well-known and already studied Cr 2 C, Cr 2 N, Ti 2 C, Ti 2 N structures 13 , 32 , 37 , 38 . Our results demonstrate that the new MXenes family presents positive frequencies and metallic behavior, even after functionalizing them with Cl, F, O, and OH, a key characteristic that remains from pure copper, pointing out the importance of such 2D structures experimental realization.…”

Section: Introductionmentioning

confidence: 93%

“…Sun et al 30 and Cao et al 31 synthesized the two-dimensional Mo 5 N 6 employing MoS 2 layers as a precursor in a furnace with NH 3 flux, and they demonstrated the versatility of this approach synthesizing W 5 N 6 . Besides, theoretical investigations have demonstrated that the substitution of M atoms in the MXene phase by other metallic atoms is possible 32 , 33 ; for example, Ti 3 C 2 has been modified by substituting Ti atoms with 3d, 4d, and 5d transition metals 32 . The MXenes MCO 2 (M = Ti, V, Zr, Hf, and Ta) were modified by the replacement of the M atom by Cu, Zn, Mo, Ru, Rh, Pd, Ag, Cd, W, Re, Os, Ir, Pt, Au and Hg 33 .…”

Section: Introductionmentioning

confidence: 99%

A new family of copper-based MXenes

Ponce‐Pérez

Gutiérrez-Ojeda

Guerrero-Sánchez

et al. 2021

Sci Rep

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In this work, we demonstrate, through first-principles calculations, the existence of a new family of copper-based MXenes. These add up new structures to the previously reported universe and span the interest of such 2D materials for applications in heterogeneous catalysis, ion-based batteries, sensors, biomedical applications, and so on. First, we propose the MXene-like structures: Cu2N, Cu2C, and Cu2O. Phonon spectra calculations confirmed their dynamical stability by showing just positive frequencies all through the 2D Brillouin zone. The new MXenes family displays metallic characteristics, mainly induced by the Cu-3d orbitals. Bader charge analysis and charge density differences depict bonds with ionic character in which Cu is positively charged, and the non-metal atom gets an anionic character. Also, we investigate the functionalization of the proposed structures with Cl, F, O, and OH groups. Results show that the H3 site is the most favorable for functionalization. In all cases, the non-magnetic nature and metallic properties of the pristine MXenes remain. Our results lay the foundations for the experimental realization of a new MXenes family.

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Section: Theoretical Calculations Of Elemental Doping/substitutingmentioning

confidence: 99%

“…systematically predicted the adsorption or substitution of single transition metal atoms on Ti 3 C 2 , showing that the adsorption of single transition metal atoms gives a good linear relationship between adsorption energy and chemical property (Figure 6e). [ 139 ]…”

Section: Theoretical Calculations Of Elemental Doping/substitutingmentioning

confidence: 99%

Hetero‐MXenes: Theory, Synthesis, and Emerging Applications

et al. 2021

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Since their discovery in 2011, MXenes (abbreviation for transition metal carbides, nitrides, and carbonitrides) have emerged as a rising star in the family of 2D materials owing to their unique properties. Although the primary research interest is still focused on pristine MXenes and their composites, much attention has in recent years been paid also to MXenes with diverse compositions. To this end, this work offers a comprehensive overview of the progress on compositional engineering of MXenes in terms of doping and substituting from theoretical predictions to experimental investigations. Synthesis and properties are briefly introduced for pristine MXenes and then reviewed for hetero‐MXenes. Theoretical calculations regarding the doping/substituting at M, X, and T sites in MXenes and the role of vacancies are summarized. After discussing the synthesis of hetero‐MXenes with metal/nonmetal (N, S, P) elements by in situ and ex situ strategies, the focus turns to their emerging applications in various fields such as energy storage, electrocatalysts, and sensors. Finally, challenges and prospects of hetero‐MXenes are addressed. It is anticipated that this review will be beneficial to bridge the gap between predictions and experiments as well as to guide the future design of hetero‐MXenes with high performance.

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Functionalization Ti3C2 MXene by the adsorption or substitution of single metal atom

Cited by 68 publications

References 62 publications

Single Atom‐Modified Hybrid Transition Metal Carbides as Efficient Hydrogen Evolution Reaction Catalysts

Single Atom‐Modified Hybrid Transition Metal Carbides as Efficient Hydrogen Evolution Reaction Catalysts

A new family of copper-based MXenes

Hetero‐MXenes: Theory, Synthesis, and Emerging Applications

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