Search Results (6)

MBenes, an emerging family of two-dimensional transition metal boride materials, are gaining prominence in alkali metal-ion battery research owing to their distinctive stratified architecture, enhanced charge transport properties, and exceptional electrochemical durability. This analysis provides a comprehensive examination of morphological characteristics and fabrication protocols for MBenes, with particular focus on strategies for optimizing energy storage metrics through controlled adjustment of interlayer distance and tailored surface modifications. The discussion highlights these materials’ unique capability to host substantial alkali metal ions, translating to exceptional longevity during charge–discharge cycling and remarkable high-current performance in both lithium and sodium battery systems. Current obstacles to materials development are critically evaluated, encompassing precision control in nanoscale synthesis, reproducibility in large-scale production, enhancement of thermodynamic stability, and eco-friendly processing requirements. Prospective research pathways are proposed, including sustainable manufacturing innovations, atomic-level structural tailoring through computational modeling, and expansion into hybrid energy storage-conversion platforms. By integrating fundamental material science principles with practical engineering considerations, this work seeks to establish actionable frameworks for advancing MBene-based technologies toward next-generation electrochemical storage solutions with enhanced energy density and operational reliability. Full article

The global energy shortage and the gradual depletion of lithium resources have become increasingly prominent. Improving the energy density of lithium-based secondary batteries and developing other high-performance alkali-metal secondary batteries have become the research focus. In this study, two-dimensional (2D) hexagonal metal borides (h-MBenes) are investigated as ordered alkali metal adsorption substrates for alkali-metal-based battery anode materials using density functional theory (DFT). Twelve thermodynamically stable h-MBenes are screened out from thirty-three structures, and their excellent stability and metallic electronic characteristics are confirmed. The ordered multilayered growth in alkali metal adsorption is found to depend on two factors: low lattice mismatching and dynamic matching of the work function. In particular, Mg/Al/V-based h-MBenes exhibit excellent lithium lattice matching (<3.35% mismatch), enabling layer-by-layer hexagonal (001) Li growth for ≥5 layers. They have ultrahigh lithium capacities (2170–3818 mAh·g⁻¹), low migration barriers (0.01–0.05 eV), and low voltages (0.003–0.714 V). Mg/Y-based h-MBenes enable three Na layers’ adsorption with a capacity of 1717/605 mAh·g⁻¹, and Al₂B₂ achieves a 472 mAh·g⁻¹ potassium storage capacity, respectively. Due to the orderly multilayered growth mechanism, Mg/Al/V-based h-MBenes show great potential as high-safety and ultrahigh-capacity alkali-metal battery anode materials. Full article

The electrochemical reduction of toxic nitrate wastewater to green fuel ammonia under mild conditions has become a goal that researchers have relentlessly pursued. Existing designed electrocatalysts can effectively promote the nitrate reduction reaction (NO₃RR), but the study of the catalytic mechanism is not extensive enough, resulting in no breakthroughs in performance. In this study, a novel mechanism of hydrogenation-facilitated spontaneous N-O cleavage was explored based on density functional theory calculations. Furthermore, the E_ad−*OH (adsorption energy of the adsorbed *OH) was used as a key descriptor for predicting the occurrence of spontaneous N-O bond cleavage. We found that E_ad−*OH < −0.20 eV results into spontaneous N-O bond cleavage. However, excessively strong adsorption of OH* hinders the formation of water. To address this challenge, we designed the eligible Fe₂B₂ MBene, which shows excellent catalytic activity with an ultra-low limiting potential for NO₃RR of −0.22  V under this novel reaction mechanism. Additionally, electron-deficient Fe active sites could inhibit competing hydrogen evolution reactions (HERs), which provides high selectivity. This work may offer valuable insights for the rational design of advanced electrocatalysts with enhanced performance. Full article

Two-dimensional transition metal borides (MBenes) have emerged as promising electrocatalysts for hydrogen evolution reactions (HERs), attracting significant research interest due to theoretical computations that enhance the understanding and optimization of their performance. This review begins with a comprehensive summary of HER mechanisms, followed by an in-depth examination of the geometric and electronic properties of MBenes. Subsequently, this review explores MBene-based electrocatalysts for HERs, employing free-energy diagrams and an electronic structure analysis to assess both the intrinsic catalytic activity of MBenes and the theoretical performance of single-atom modified MBenes. Finally, the prospects and challenges associated with MBenes are discussed, providing valuable insights to guide future research in this area. Overall, this topic holds significant relevance for researchers in the HER field, and this review aims to deliver theoretical insights for the optimal design of advanced MBene electrocatalysts. Full article

Compared to other 2D materials, MBenes are at an early stage of investigation in terms of both experimental and theoretical approaches. However, their wide range of possible 2D structures leads to novel and challenging properties and consequent applications. From all the possible stoichiometries, we performed a theoretical study of orthorhombic and hexagonal M${}_2$B${}_2$ MBenes within the framework of density functional theory. We found that both symmetries of Cr${}_2$B${}_2$, Fe${}_2$B${}_2$, and Zr${}_2$B${}_2$ show metallic behavior and could be grown under certain conditions as they were demonstrated to be dynamically stable. Moreover, the values of the magnetic moment observed, in specific ferromagnetic cases exceeding $2.5{\mu }_{\mathrm{B}}$/M${}_2$B${}_2$, make them suitable as robust 2D magnets. Our findings represent an important step in the understanding of MBenes and open several windows to future research in fields like energy conversion and storage, sensing, catalysis, biochemistry, and nanotechnology, among others. Full article

With the development of two-dimensional materials such as graphene, transition metal dichalcogenides (TMDs), MXenes and MBenes, these materials have received extensive attention from scholars in the field of gas sensing due to their unique and superior properties. Based on first-principles calculations, the adsorption energy, charge transfer, density of states and deformation charge density of CrB, an MBene successfully synthesized under laboratory conditions, were investigated for the adsorption of the decomposition components (CF₄, C₃F₆ and COF₂) of an insulating medium, C₄F₇N. The calculation results revealed strong chemisorption with an adsorption energy as high as −3.336 eV between CrB and COF₂, as well as physical adsorption with CF₄ and C₃F₆. However, the excessive interaction strength makes it difficult for COF₂ molecules to escape from the binding of the CrB substrate, making CrB more suitable as an adsorbent to remove COF₂ gas. Compared with COF₂ and CF₄, CrB has appropriate adsorption energy and charge transfer for C₃F₆ adsorption, and its theoretical recovery performance is acceptable, indicating its potential as a sensor for detecting C₃F₆. Full article