Monolayer MBenes: prediction of anode materials for high-performance lithium/sodium ion batteries

Jia, Jun; Li, Bijun; Duan, Shengquan; Zhao, Cui; Gao, Hongtao

doi:10.1039/c9nr05708k

Cited by 118 publications

(120 citation statements)

References 47 publications

Supporting

Mentioning

114

Contrasting

Order By: Relevance

“…It can be seen clearly that calculated lattice parameters a and b of TMBs are in good agreement with previous theoretical results [38, 49, 59]. For example, the lattice constants of MoB are a = 3.044 Å and b = 3.027 Å, which are comparable to previous values ( a = 3.045, b = 3.047 Å) [38]. The optimized structures of the 2D MoB with the top and side views are served as a representative of 2D TMBs and also presented in the Figure S1.…”

Section: Resultssupporting

confidence: 89%

“…The other refined lattice parameters of TMBs are listed in Table S1 along with some available reported results. It can be seen clearly that calculated lattice parameters a and b of TMBs are in good agreement with previous theoretical results [38, 49, 59]. For example, the lattice constants of MoB are a = 3.044 Å and b = 3.027 Å, which are comparable to previous values ( a = 3.045, b = 3.047 Å) [38].…”

Section: Resultssupporting

confidence: 88%

“…Firstly, we have fully optimized a series of 2D TMBs, (TM = Cr, Mn, Fe and Mo) based on the lattice constants as in previous reports [33, 38, 39, 43, 46]. In addition, we have optimized CoB and NiB monolayers based on those of structural analysis of the corresponding MAB phase structures [48, 56–58] and the parameters of other MB [39, 46].…”

Section: Resultsmentioning

confidence: 99%

“…2D MBenes is a boride analogue similar to graphene‐like MXenes, which has high electrical conductivities and high surface areas [28, 34–36]. Moreover, compared with graphene‐like Mxenes, 2D MBenes has some distinct differences due to the atomic size of boron in which its triangle lattice of boron surfaces are differ from honeycomb structure of graphene, therefore, the structures of 2D MBenes are more diverse than C‐based 2D materials [32, 37, 38]. 2D boron based materials not only accept electrons from transition metals to stabilize its nanosheet, but also are endowed with novel diversity due to its highly coordinated structure of metal center [39, 40].…”

Section: Introductionmentioning

confidence: 99%

“…In addition, 2D MB also has ultrahigh Young's modulus caused by forceful covalent bonding and thickness of atomic layers leading to their high mechanical stability [42–44]. Especially, high stability and excellent conductivity of monolayer MBenes [38, 39] are vital in developing a high performance electrocatalyst for NRR [43, 45–50]. Based on its excellent properties, such as large surface areas, high stability and super conductivity, 2D MBenes may be used as a promising electrocatalysts for NRR.…”

Section: Introductionmentioning

confidence: 99%

See 4 more Smart Citations

N₂ electrochemical reduction on two dimensional transition metal monoborides: A density functional theory study

Qin

Jiang

et al. 2020

Int J of Quantum Chemistry

View full text Add to dashboard Cite

Electrochemical reduction of N2 at ambient conditions is emerging as a promising route and can be powered by sustainable energies. Large overpotential and the competing hydrogen evolution reaction (HER) are the two major issues associated with the N2 reduction. Thus, the development of efficient electrocatalysts with low overpotential is of utmost significance for electrochemical nitrogen reduction reaction (NRR). In this theoretical study, we report a valuable insight toward a novel two dimensional (2D) transition metal monoboride (TMB) material possessing efficient electrocatalysts application for NRR, investigated by density functional theory method. Through systematically exploring the Gibbs free energy of N2 adsorption on the different TMB (TM = Cr, Mn, Fe, Co, Ni and Mo) nanosheets and analyzing adsorption energy of N2H and NH2 species on these catalysts, we found MoB nanosheets may be the optimum choice as an electrocatalyst for NRR. Moreover, our results also indicate that NRR on MoB nanosheets via the enzymatic pathway is the most favored pathway and *NH*NH → *NH*NH2 is potential‐limiting step with a very low applied overpotential of 0.14 V. In addition, the limiting potentials of NRR (−0.30 V) and HER (−0.48 V) on MoB nanosheet suggest that NRR is prefer to happen on the catalyst. Overall, this study demonstrates that MoB nanosheets as a novel 2D monolayer, which might be utilized as an efficient electrocatalyst for NRR at ambient conditions.

show abstract

Section: Resultssupporting

confidence: 89%

Section: Resultssupporting

confidence: 88%

Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations

N₂ electrochemical reduction on two dimensional transition metal monoborides: A density functional theory study

Qin

Jiang

et al. 2020

Int J of Quantum Chemistry

View full text Add to dashboard Cite

show abstract

Emerging Graphene Derivatives and Analogues for Efficient Energy Electrocatalysis

Wang

Tang

Chang-xin

et al. 2022

Adv Funct Materials

View full text Add to dashboard Cite

The demand for highly efficient conversion and storage of renewable energy sources calls for advanced electrocatalytic technologies. 2D graphene has long been investigated as a versatile material platform with flexible structure and tunable surface properties for the design of efficient electrocatalysts. In recent years, new types of graphene derivatives and analogues keep emerging and showing great potential for highly active and selective electrocatalytic applications. In this review, recent progresses on emerging graphene derivatives and analogues for electrocatalysis are summarized. This review starts from the introduction of the material requirements for efficient electrocatalysis and the advantages of 2D graphene derivatives and analogues. Then new advances on graphene derivatives for electrocatalysis are introduced, including twisted graphene superlattices, molecular‐level single‐atom catalysts, and graphene‐supported dual‐atom catalysts or atomic clusters. The next section deals with the emerging research directions of graphene analogues for electrocatalysis, including 2D metal‐free materials, metallenes, 2D transition metal borides (MBenes), and new design strategies of them. Finally, an overview on the development status of this field is provided, and perspectives on the future development of efficient electrocatalytic technologies based on 2D materials are proposed.

show abstract

2D MBenes: A Novel Member in the Flatland

et al. 2022

View full text Add to dashboard Cite

2D MBenes, early transition metal borides, are a very recent derivative of ternary or quaternary transition metal boride (MAB) phases and represent a new member in the flatland. Although holding great potential toward various applications, mainly theoretical knowledge about their potential properties is available. Theoretical calculations and preliminary experimental attempts demonstrate their rich chemistry, excellent reactivity, mechanical strength/stability, electrical conductivity, transition properties, and energy harvesting possibility. Compared to MXenes, MBenes’ structure appears to be more complex due to multiple crystallographic arrangements, polymorphism, and structural transformations. This makes their synthesis and subsequent delamination into single flakes challenging. Overcoming this bottleneck will enable a rational control over MBenes’ material–structure–property relationship. Innovations in MBenes’ postprocessing approaches will allow for the design of new functional systems and devices with multipurpose functionalities thus opening a promising paradigm for the conscious design of high‐performance 2D materials.

show abstract

Monolayer MBenes: prediction of anode materials for high-performance lithium/sodium ion batteries

Abstract: The design and fabrication of new high-performance electrode materials are critical for driving the development of next-generation energy conversion and energy storage devices.

Cited by 118 publications

References 47 publications

N₂ electrochemical reduction on two dimensional transition metal monoborides: A density functional theory study

N₂ electrochemical reduction on two dimensional transition metal monoborides: A density functional theory study

Emerging Graphene Derivatives and Analogues for Efficient Energy Electrocatalysis

2D MBenes: A Novel Member in the Flatland

Contact Info

Product

Resources

About

Monolayer MBenes: prediction of anode materials for high-performance lithium/sodium ion batteries

Abstract: The design and fabrication of new high-performance electrode materials are critical for driving the development of next-generation energy conversion and energy storage devices.

Cited by 118 publications

References 47 publications

N2 electrochemical reduction on two dimensional transition metal monoborides: A density functional theory study

N2 electrochemical reduction on two dimensional transition metal monoborides: A density functional theory study

Emerging Graphene Derivatives and Analogues for Efficient Energy Electrocatalysis

2D MBenes: A Novel Member in the Flatland

Contact Info

Product

Resources

About

N₂ electrochemical reduction on two dimensional transition metal monoborides: A density functional theory study

N₂ electrochemical reduction on two dimensional transition metal monoborides: A density functional theory study