Unlocking the potential of alkaline-earth metal active centers for nitrogen activation and ammonia synthesis: the role of s–d orbital synergy

Abstract

Transition metal (TM) has been widely studied for electrocatalytic nitrogen fixation, while main-group, especially alkaline-earth (AE), metals remain largely unexplored. Herein, we theoretically investigated the capability and mechanism of AE...

Graphene-based iron single-atom catalysts for electrocatalytic nitric oxide reduction: a first-principles study

“…In particular, the electrocatalytic nitrogen reduction reaction (NRR) has been considered a promising candidate for green NH 3 synthesis. 3 However, due to the extremely inert N 2 , NH 3 industrial synthesis through NRR could be significantly hampered by the low NH 3 conversion efficiency and yield. 4,5 Alternatively, the electrocatalytic NO reduction reaction (NORR) has emerged very recently to convert harmful NO into valuable NH 3 sustainably and efficiently due to the much easier activation of the NO bond (204 kJ mol −1 ) compared with the NN bond (941 kJ mol −1 ).…”

Phhgraphene: An Anisotropic Dirac Material with Intrinsic Self-Doping Features and a Tunable Band Structure

“…Recently, researchers have shifted their focus toward predicting and exploring alternative two-dimensional carbon-based materials. − Zhao et al investigated a new carbon allotrope called phagraphene, which features 5–6–7 carbon rings and exhibits lower total energy and robust Dirac cone semimetal characteristics, even under external strain . Based on experimental findings, this new carbon allotrope behaves as a type I semimetal with a highly anisotropic Dirac cone.…”