A rising Layered Boride Family for Energy and Catalysis Applications: Novel Hexagonal MAB phases and MBenes

ChemSusChem, Journal Year: 2024, Volume and Issue: unknown

Published: June 8, 2024

Abstract Over the past decade, conventional MAX phases and MXenes have garnered significant interest, primarily limited to carbides and/or nitrides. However, in 2019, hexagonal ternary boride Ti 2 InB was successfully synthesized, sparking extensive research into MAB ( h ‐MAB) their derived MBenes ‐MBenes). In recent years, ‐MAB ‐MBenes become focal points fields of physics, chemistry, materials science. The unique properties promising performances catalysis, energy storage, spintronics, electrical devices underscore considerable potential. Nonetheless, exploration is still its nascent stages, with many anticipated potentials yet be fully explored. This article introduces general concepts, crystal structure, exfoliation phases, while also highlighting advancements synthesis applications ‐MBenes. Finally, we discuss future challenges prospects for study

Language: Английский

---

Defect Engineering of Hexagonal MAB Phase Ti₂InB₂ as Anode of Lithium‐Ion Battery with Excellent Cycling Stability

Advanced Science, Journal Year: 2024, Volume and Issue: 11(21)

Published: March 15, 2024

Abstract Hexagonal MAB phases （ h ‐MAB） have attracted attention due to their potential exfoliate into MBenes, similar MXenes, which are predicted be promising for Li‐ion battery applications. However, the high cost of synthesizing MBenes poses challenges use in batteries. This study presents a novel approach where simple ball‐milling treatment is employed enhance purity ‐MAB phase Ti 2 InB and introduce significant indium defects, resulting improved conductivity creation abundant active sites. The synthesized with defects (V In ‐Ti ) exhibits excellent electrochemical properties, particularly exceptional long‐cycle stability at current densities 5 A g −1 (5000 cycles, average capacity decay 0.0018%) 10 (15 000 0.093%). charge storage mechanism V , involving dual redox reaction, proposed, promote In‐Li alloy reaction Li TiB layer. Finally, full cell demonstrates cycling 0.5 after 350 cycles. work first accessible scalable application as anode, unlocking wealth possibilities sustainable applications phases.

Language: Английский

---

Novel Two-Dimensional MBenes: Synthesis, Properties, and Energy Storage and Electrocatalytic Applications of Two-Dimensional Metal Borides

ACS Applied Engineering Materials, Journal Year: 2024, Volume and Issue: 2(5), P. 1209 - 1224

Published: May 13, 2024

MBenes can be understood as a novel family of two-dimensional metal borides which are sandwich-like structures analogues to MXenes, fabricated from encrusted MAB phases that have attracted enormous interest in the area physical science with more emphasis on nanomaterials. These materials due exhibiting various fascinating characteristics claimed promising future, specifically field energy storage and electrocatalytic applications. Other applications explored so far include biotechnological However, not been broadly explored, research available these is inadequate. Moreover, other probable uses waiting explored. The current review based clear understanding MBenes, followed by their most appropriate technical classification. Progress synthetic procedures, characteristics, for electrocatalysis has also Subsequent discussions issues associated experimental synthesis hypothetical calculations along perceptions predictions about provided.

Language: Английский

---

The Quest for Two‐Dimensional MBenes: From Structural Evolution to Solar‐Driven Hybrid Systems for Water‐Fuel‐Energy Generation and Phototherapy

Small, Journal Year: 2024, Volume and Issue: unknown

Published: May 15, 2024

Abstract The field of 2D materials has advanced significantly with the emergence MBenes, a new material derived from MAX phases family, novel class that originates family. Herein, this article explores unique characteristics and morphological variations offering comprehensive overview their structural evolution. First, discussion evolutionary period MBenes associated several techniques for synthesizing, modifying, characterizing to tailor structure enhance functionality. focus then shifts defect chemistry electronic, catalytic, photothermal properties which play crucial role in designing multifunctional solar‐driven hybrid systems. Second, recent advancements potentials systems e.g. photo‐electro catalysis, solar evaporators freshwater thermoelectric generators, phototherapy, emphasizing significance tackling energy environmental issues, are explored. study further fundamental principles regulate improved photocatalytic highlighting promise effective utilization remediation environment. also thoroughly assesses MBenes' scalability, stability, cost effectiveness Current insights future directions allow researchers utilize sustainable varied applications. This review regarding will be valuable early intrigued synthesizing utilizing solar‐powered water‐energy‐fuel phototherapy

Language: Английский

---

Electrocatalytic CO₂ Reduction Empowered by 2D Hexagonal Transition Metal Borides

Advanced Science, Journal Year: 2025, Volume and Issue: unknown

Published: April 1, 2025

Abstract Electrocatalysis holds immense promise for producing high‐value chemicals and fuels through the carbon dioxide reduction reaction (CO 2 RR), advancing global sustainability neutrality. However, conventional electrocatalysts based on transition metals are often limited by significant overpotentials. Since discovery of first hexagonal MAB ( h ‐MAB) phase, Ti InB , its 2D derivative in 2019, metal borides ‐MBenes) have emerged as promising candidates various electrochemical applications. This study presents theoretical investigation into CO RR catalytic properties pristine ‐MBenes ‐MB) their ─O ‐MBO) ─OH ‐MBOH) terminated counterparts, focusing such Sc, Ti, V, Zr, Nb, Hf, Ta. These results reveal while ‐MB ‐MBO exhibit poor performance due to overly strong or weak interactions with ‐MBOH shows great promise. Notably, ScBOH, TiBOH, ZrBOH display exceptionally low limiting potentials U L ) −0.46, −0.53, −0.64 respectively. findings uncover unique role tuning electronic ‐MBenes, thereby optimizing intermediate adsorption, which prevents excessive binding enhances efficiency. research offers valuable insights potential highly efficient catalysts, underscoring versatility prospects

Language: Английский

---

MBenes: Powering the future of energy storage and electrocatalysis

Journal of Energy Storage, Journal Year: 2024, Volume and Issue: 100, P. 113310 - 113310

Published: Sept. 11, 2024

Language: Английский

---

Superconductivity in o-MAX Phases

Nanoscale, Journal Year: 2025, Volume and Issue: unknown

Published: Jan. 1, 2025

In recent years, MAX phases and their two-dimensional counterparts, MXenes, have emerged as significant subjects of interest in the fields science engineering, owing to varied geometries, compositions, extensive range applications. This research employs first-principles calculations explore geometrical structures, electronic characteristics, phonon dispersions, dynamic stability, electron-phonon coupling (EPC), superconducting properties 27 out-of-plane ordered double transition metal carbides, referred o-MAX phases, characterized by general formula M2M'AlC2 (where M = Nb, Mo, W M' Sc, Ti, Zr, Hf, V, Ta, W). We identified 16 with four specific compounds W2VAlC2, W2NbAlC2, W2TaAlC2, Mo2NbAlC2 exhibiting a critical temperature (Tc) that surpasses 10 K, representing highest Tc reported experimentally for thus far. The calculated EPC constants these materials are 0.98, 0.99, 1.02, 0.74, correlating values 17.9, 14.8, 14.5, 11 respectively. Remarkably, predicted 17.9 K stands theoretically anticipated any phase date. conduct thorough analysis mechanisms facilitate superconductivity systems. Our findings suggest presence Kohn anomalies low-frequency modes enhances interactions, resulting increased temperatures (Tc). Additionally, our results indicate Nb2M'AlC2 do not display behavior.

Language: Английский

---

Theoretical Insights into Two-Dimensional Semiconducting Transition Metal Borides: MB₉ (M = Ag and Tm)

The Journal of Physical Chemistry C, Journal Year: 2025, Volume and Issue: unknown

Published: Jan. 23, 2025

In recent years, borophene has garnered significant attention due to its diverse physical and chemical properties. However, most known allotropes of exhibit metallic or semimetallic characteristics. This study employs first-principles calculations an evolutionary algorithm predict a novel 2D B9' structure, which displays impressive thermal, dynamic, mechanical stability, suggesting viability at room temperature. Subsequently, we introduced transition metal (M) atoms into the predicted structures, resulting in variety MB9 configurations. Through high-throughput screening, identified two stable semiconducting borophenes: AgB9 TmB9. these Ag Tm occupy centers hexagonal nonagonal boron vacancies. Electronic structure reveal that indirect band gap 0.58 eV, while TmB9 features direct 0.72 eV. Notably, both high carrier mobility, with achieving remarkable mobility up 11,391 cm2 V–1 s–1. Compared materials such as MoS2, h-BN, BAs, BSb, stand out their narrow gaps indicating promising applications electronic devices.

Language: Английский

---

Theoretical Design of 2D Pca2₁ SiNOX (X=H, F, and Cl) Phases: A New Family of Flexible Wide Bandgap Semiconductors

Nanoscale, Journal Year: 2025, Volume and Issue: unknown

Published: Jan. 1, 2025

Three 2D Pca 2 1 SiNOX (X = H, F, and Cl) phases were rationally designed by theoretical exfoliation of bulk α-LiSiON their electronic, mechanical, thermal conductivity properties investigated first-principles calculations.

Language: Английский

---

High-throughput screening of phosphide compounds for potassium-ion conductive cathode application

Journal of Materials Informatics, Journal Year: 2025, Volume and Issue: 5(2)

Published: March 11, 2025

Cathode materials are crucial in potassium (K) batteries, directly impacting their performance and lifespan. In this study, we used a combination of geometrical-topological (GT) analysis, bond valence site energy (BVSE), Kinetic Monte Carlo (KMC), first-principles calculations to screen potential cathode for K-ion batteries among inorganic phosphides. Through GT screened 143 K- P-containing compounds identified 30 with two- or three-dimensional migration pathways. BVSE further narrowed down 13 energies below 1 eV. KMC simulations ionic conductivity led the selection K3Cu3P2 detailed calculations. It was demonstrated that possesses reversible capacity 72.47 mAh·g-1, minimal volume change (1.47%), charge compensation mechanism involving Cu P. Its low barrier contributes high diffusion coefficient 1.87 × 10-3 S·cm-1 at 25 °C, making promising candidate stable efficient applications.

Language: Английский

---