Two-dimensional alkaline-earth metal monohalides in unusually low oxidation states with high performance for ion batteries and electrochemical water splitting
Lin-Lin Liu, Bowen Jiang, Dan Sun, Hanyu Liu, Congwei Xie, Keith Butler, Yu Xie
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引用次数: 0
Abstract
Exploring low oxidation states of alkaline earth metal elements with natural abundance can be useful for renewable energy applications and is highly desirable. Although alkaline earth metal elements in +1 oxidation states have recently been observed in organometallic compounds, +1 oxidation states in crystal structures are extremely rare. Here, we conduct a comprehensive structure search to find stable two-dimensional (2D) metal monohalides MX crystalline materials composed of alkaline earth metals in +1 oxidation states (M = Be, Mg, Ca, Sr, Ba) and halogens X (X = F, Cl, Br, I) with the aid of first-principles swarm structure search calculations. A subgroup of these 2D MX monolayers exhibits rich topological properties, such as being topological crystalline insulators and high-symmetry-point semimetals. These MX monolayers with inherent metallicity are also promising candidates as anode materials for ion batteries and catalysts for electrochemical water splitting. Various potential synthetic pathways for MX monolayers are proposed using top-down and bottom-up growth approaches, suggesting the feasibility of their experimental realization.
期刊介绍:
The Journal of Materials Chemistry A, B & C covers a wide range of high-quality studies in the field of materials chemistry, with each section focusing on specific applications of the materials studied. Journal of Materials Chemistry A emphasizes applications in energy and sustainability, including topics such as artificial photosynthesis, batteries, and fuel cells. Journal of Materials Chemistry B focuses on applications in biology and medicine, while Journal of Materials Chemistry C covers applications in optical, magnetic, and electronic devices. Example topic areas within the scope of Journal of Materials Chemistry A include catalysis, green/sustainable materials, sensors, and water treatment, among others.