Catalysis Today, 2023, 418, 114079

Under ambient conditions, nitrogen reduction to ammonia through electrochemical reactions could be a promising strategy to circumvent the energy and capital-intensive commercial Haber−Bosch (HB) process. But developing suitable catalysts to compete with the similar reaction rate of the commercial HB process is the main bottleneck. In this paper, 3d, 4d, and 5d transition metals anchored on χ3 borophene have been considered as single-atom catalysts for ammonia synthesis. Comprehensive computational screening and systematic evaluation have been carried out to understand the catalytic activity and selectivity of these catalysts through two different reaction pathways: distal and alter. Fe and Mn-based SAC has the lowest overpotential (0.64 V and 0.79 V) in the distal and alter process, respectively. These catalysts also has depicted better selectivity to NRR compared to HER.

J. Mater. Chem. A, 2022,

Organic electrode materials are becoming increasingly important as they reduce the C-footprint as well as the production cost of currently used and studied rechargeable batteries. With increasing demand for high-energy-density devices, over the past few decades, various innovative new materials based on the fundamental structure–property relationships and molecular design have been explored to enable high-capacity next-generation battery chemistries. One critical dimension that catalyzes this study is the building up of an in-depth understanding of the structure–property relationship and mechanism of alkali ion batteries. In this review, we present a critical overview of the progress in the technical feasibility of organic battery electrodes for use in long-term and large-scale electrical energy-storage devices based on the materials designing, working mechanisms, performance, and battery safety. Specifically, we discuss the underlying alkali ion storage mechanisms in specific organic batteries, which could provide the designing requirements to overcome the limitations of organic batteries. We also discuss the promising future research directions in the field of alkali ion organic batteries, especially multivalent organic batteries along with monovalent alkali ion organic batteries.

Phys. Rev. Materials, 2021,5, 034410

Density functional theory calculations reveal that the migration of a defect – in this case an interstitial (highlighted in green, Ref. the showcased figure) – creates misaligned spins (red) in antiferromagnetic structures. These cost energy, increasing the migration barrier of the defect. Thus, there is a coupling between the migrating defect and the spin structure of the material. These misaligned spins do not form in ferromagnetic materials.

J. Mater. Chem. A, 2019,7, 27441-27449

Selected as  Journal of Materials Chemistry A Advisory Board Collection

Nano Energy, Volume 47, 2018, Pages 301-308

J. Mater. Chem. A, 2017,5, 4430-4454