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The electrochemical nitrogen reduction reaction (eNRR) to NH 3 has become an alternative to traditional NH 3 production techniques, while developing NRR catalysts with high activity and high selectivity is of great importance. In this study, we systematically investigated the potentiality of dual transition metal (TM) atom anchored electrocatalysts, TM 1 TM 2 @C 9 N 4 (TM 1 , TM 2 = 3(4)d TM atoms), for the NRR through the first principles high-throughput screening method. A total of 78 TM 1 TM 2 @C 9 N 4 candidates were designed to evaluate their stability, catalytic activity, and selectivity for the NRR. Four TM 1 TM 2 @C 9 N 4 candidates (TM 1 TM 2 = NiRu, FeNi, TiNi, and NiZr) with an end-on N 2 adsorption configuration, and two candidates (TM 1 TM 2 = TiNi and TiFe) with a side-on adsorption configuration, were screened out with the advantage of suppressing the hydrogen evolution reaction (HER) and exhibiting high NRR activity. Moreover, the catalysts with end-on and side-on N 2 adsorption configurations were determined to favor distal and consecutive reaction pathways, respectively, with favorable limiting potentials of only -0.33 V to -0.53 V. Detailed analysis showed that the N 2 adsorption and activation are primarily ascribed to the strong back-donation interactions between the d-electrons of TM atoms and the anti-orbitals of an N 2 molecule. Our findings pave a way for the rational design and rapid screening of highly active C 9 N 4 -based catalysts for the NRR.

Topological and ferromagnetic features in two-dimensional (2D) materials have attracted considerable interest due to their excellent physical properties. 2D Weyl half-semimetals (WHSMs) are excellent platforms to study both properties. In this study, we predicted a 2D ferromagnetic WHSM, VB 28 , via first-principles calculations. The VB 28 monolayer displays ultra-high thermodynamic stability. It has a couple of fully spin-polarized Weyl nodal points in the spin-down channel. The Weyl points are found to be protected by vertical mirror and antiunitary C 2 z T symmetries, which are robust against spin-orbit coupling (SOC) and in-plane strains. Our study not only discovers an intrinsic ferromagnetic 2D WSHM material with Weyl points around the Fermi level but also provides a potential candidate with good stability for spintronic devices.