Identifying suitable photocatalysts for photocatalytic water splitting to produce hydrogen fuel via sunlight is an arduous task by the traditional trial-and-error method. Thanks to the progress of density functional theory, one can nowadays accelerate the process of finding candidate photocatalysts. In this work, by ab initio calculations, we investigated 48 two-dimensional (2D) transition metal carbides also referred to as MXenes to understand their photocatalytic properties. Our results highlight 2D Zr₂CO₂ and Hf₂CO₂ as the candidate single photocatalysts for possible high efficiency photocatalytic water splitting. A significant property of 2D Zr₂CO₂ and Hf₂CO₂ is that they exhibit unexpectedly high and directionally anisotropic carrier mobility, which may effectively facilitate the migration and separation of photogenerated electron–hole pairs. Meanwhile, these two MXenes also exhibit very good optical absorption performance in the wavelength ranging approximately from 300 to 500 nm. The stability of 2D Zr₂CO₂ and Hf₂CO₂ in liquid water is expected to be good based on ab initio molecular dynamics simulations. Finally, the adsorption and decomposition of water molecules on the 2D Zr₂CO₂ surface and the subsequent formation process of hydrogen were studied, which contributes to the unravelling of the micro-mechanism of photocatalytic hydrogen production on MXenes. Our findings will open a new way to facilitate the discovery and application of MXenes for photocatalytic water splitting.

Resistive random access memory (RRAM) is a very promising next generation non-volatile RAM, with quite significant advantages over the widely used silicon-based Flash memories. For RRAM, material with switchable resistance, working as the storage medium, is the most important part for the performance of the memory. In this review, as a start, some general hints for the materials selection are proposed. Then most recent studies on this emerging memory from the perspective of materials science are summarized: various materials with resistance switch (RS) behavior and the underlying mechanisms are introduced; as a complementary to the previous review articles, here the increasingly important role of computational materials science in the research of RRAM is presented and highlighted. By incorporating the framework of high-throughput calculation and multi-scale simulations, design process of new RRAM could be accelerated and more cost-effective

Two-dimensional transition metal carbides/nitrides M_n+1X_ns labeled as MXenes derived from MAX phases attract increasing interest due to their promising applications as Li-ion battery anodes, hybrid electro-chemical capacitors and electronic devices.