Related Experiment Video
Updated: Oct 17, 2025

Synthesis of Metal Nanoparticles Supported on Carbon Nanotube with Doped Co and N Atoms and its Catalytic Applications in Hydrogen Production
Published on: December 6, 2021
Designing an alkali-metal-like superatom Ca3B for ambient nitrogen reduction to ammonia
Xiao-Ling Zhang1, Ya-Ling Ye, Li Zhang
1Department of Basic Chemistry, The School of Pharmacy, Fujian Medical University, Fuzhou 350108, People's Republic of China. sunwm@fjmu.edu.cn.
Abstract:
Converting earth-abundant nitrogen (N2) gas into ammonia (NH3) under mild conditions is one of the most important issues and a long-standing challenge in chemistry. Herein, a new superatom Ca3B was theoretically designed and characterized to reveal its catalytic performance in converting N2 into NH3 by means of density functional theory (DFT) computations. The alkali-metal-like identity of this cluster is verified by its lower vertical ionization energy (VIE, 4.29 eV) than that of potassium (4.34 eV), while its high stability was guaranteed by the large HOMO-LUMO gap and binding energy per atom (Eb). More importantly, this well-designed superatom possesses unique geometric and electronic features, which can fully activate N2via a "double-electron transfer" mechanism, and then convert the activated N2 into NH3 through a distal reaction pathway with a small energy barrier of 0.71 eV. It is optimistically hoped that this work could intrigue more endeavors to design specific superatoms as excellent catalysts for the chemical adsorption and reduction of N2 to NH3.
Related Concept Videos
Reduction of Alkynes to trans-Alkenes: Sodium in Liquid Ammonia
When dissolved in liquid ammonia, an alkali metal,...
Preparation of Amines: Reductive Amination of Aldehydes and Ketones
Nitriles to Amines: LiAlH4 Reduction
As shown below, the mechanism involves three steps. Firstly, the hydride ion acting as a nucleophile attacks the nitrile carbon to form an anion. In the second step, a second equivalent of the hydride ion attacks the anion to...
Inorganic Nitrogen Assimilation
Preparation of Amines: Alkylation of Ammonia and Amines
Each alkylation step makes the nitrogen center more nucleophilic, which triggers successive alkylations until a quaternary ammonium salt is formed. Considering...
Preparation of Amines: Reduction of Amides and Nitriles
Amides can be reduced to primary, secondary, and tertiary amines using catalytic hydrogenation, active metals like Fe,...

