The development of quantum‐mechanical approach and unbiased structure search technology plays an important role in accelerating the discovery of new materials. Lithium‐ion batteries (LIBs) are widely used in industrial and agricultural production and daily life. To improve the performance of LIBs and develop new types of batteries, it is necessary and urgent to design electrode materials with superior performance. With respect to bulk materials, two‐dimensional (2D) materials as anodes demonstrate unique advantages. Here, we survey recent progress of 2D anode materials identified or discovered by first‐principles calculations, placing emphasis on main group elements (e.g., carbon, boron, phosphorus), main group binary compounds, transition metal carbides, nitrides, and sulfides. The basic requirements and theoretical descriptors of high‐performance anode materials are outlined. On the other hand, the challenges and opportunities in this field are discussed, which might provide an outlook for the future development. This article is categorized under: Structure and Mechanism > Computational Materials Science Structure and Mechanism > Molecular Structures Electronic Structure Theory > Density Functional Theory

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Metal phosphides have triggered growing interest for their exotic structures and striking properties. Hence, within advanced structure search and first-principle calculations, several unprecedented YÀ P compounds (e. g., Y 3 P, Y 2 P, Y 3 P 2 , Y 2 P 3 , YP 2 , and YP 3 ) were identified under compression. Interestingly, as phosphorus content increases, P atoms exhibit diverse behaviors corresponding to standalone anion, dumbbell, zigzag chain, planar sheet, crossing chain-like network, buckled layer, three-dimensional framework, and wrinkled layer. Particularly, Fd-3m YP 2 can be viewed as assemblage of diamond-like Y structure and rare vertex-sharing tetrahedral P 4 units. Impressively, electron-phonon coupling (EPC) calculations elucidate that Pm-3m Y 3 P possesses the highest superconducting critical temperature T c of 10.2 K among binary transition metal phosphides. Remarkably, the EPC of Pm-3m Y 3 P mainly arises from the contribution of low-frequency soft phonon modes, whereas midfrequency phonon modes of Fd-3m YP 2 dominate. These results strengthen knowledge of metal phosphides and pave a way for seeking superconductive transition metal phosphides.