Driving Catalytic Carbyne Formation within Endohedral DWCNTs: The role of Ni vs Pt

Abstract

The growing demand for high-modulus, high-strength, and lightweight materials has spurred interest in carbynes; however, their catalytic synthesis mechanisms remain largely unexplored. In this study, we use reactive molecular dynamics simulations to investigate the catalytic synthesis of endohedral carbynes within double-walled carbon nanotubes, comparing the distinct roles of Ni and Pt catalysts. Our findings indicate that Ni catalysts are more effective, promoting a stable, self-propagating chain growth mechanism with the potential for extreme lengths. In contrast, Pt catalysts exhibit higher energy barriers, resulting in fragmented, metallic carbyne-like structures; a finding which provides a mechanistic explanation for experimentally observed metalated carbynes. This study not only identifies an efficient catalyst for carbyne synthesis but also suggests a new route to novel encapsulated materials, advancing the rational design of nanocarbons for demanding applications.ich facilitates carbon feedstock attachment. In contrast, Pt catalysts present higher energy barriers, leading to fragmented, metallic carbyne-like structures due to less-controlled carbon bonding. This study identifies an efficient catalyst for efficient carbyne synthesis and offers valuable insights into the distinct mechanisms of carbyne formation, paving the way for developing advanced nanocarbon materials for demanding applications.