Artificial Intelligence and High-Throughput Computational Workflows Empowering the Fast Screening of Metal-Organic Frameworks for Hydrogen Storage.

Metal-organic frameworks (MOFs) are one of the most promising hydrogen-storing materials due to their rich specific surface area, adjustable topological and pore structures, and modified functional groups. In this work, we developed automatically parallel computational workflows for high-throughput screening of ∼11,600 MOFs from the CoRE database and discovered 69 top-performing MOF candidates with work capacity greater than 1.00 wt % at 298.

Optimizing the electronic structure of CoN via coupling with N-doped carbon for efficient electrochemical hydrogen evolution.

Transition metal nitrides (TMNs) have been regarded as an excellent class of electrocatalysts for hydrogen evolution reaction (HER), but there is still huge room for improvement. In this work, cobalt nitride (CoN) coupled with N-doped carbon (NC) and supported by nickel foam (NF) is designed as an efficient HER electrocatalyst (NF/CoN@NC). The introduction of NC can not only optimize the electronic structure of CoN to boost the intrinsic activity, but also enhance the electronic conductivity and stability of the catalyst.

Three-Dimensional Transition Metal Phosphide Heteronanorods for Efficient Overall Water Splitting.

The development of low-cost electrocatalysts with excellent activity and durability for both the oxygen evolution reaction (OER) and the hydrogen evolution reaction (HER) poses a huge challenge in water splitting. In this study, a simple and scalable strategy is proposed to fabricate 3 D heteronanorods on nickel foam, in which nickel molybdenum phosphide nanorods are covered with cobalt iron phosphide (P-NM-CF HNRs). As a result of the rational design, the P-NM-CF HNRs have a large surface area, tightly connected interfaces, optimized electronic structures, and synergy between the metal atoms.

Ternary NiFeZr layered double hydroxides: a highly efficient catalyst for the oxygen evolution reaction.

Transition metal layered double hydroxides (LDHs) have attracted wide public attention as highly promising non-precious metal electrocatalysts. Herein a ternary NiFeZr LDH was reported with excellent OER catalytic activity, benefiting from the rapid charge transfer caused by the synergistic effect of the doping of Zr and three-dimensional nanosheet structures.