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.

Graphical abstract: Driving catalytic carbyne formation within endohedral DWCNTs: the role of Ni vs. Pt

Article information

Article type
Paper
Submitted
10 May 2025
Accepted
15 Jul 2025
First published
18 Jul 2025

Nanoscale, 2025, Advance Article

Driving catalytic carbyne formation within endohedral DWCNTs: the role of Ni vs. Pt

K. Mehmonov, A. Ergasheva, S. M. Vaez Allaei, E. C. Neyts and U. Khalilov, Nanoscale, 2025, Advance Article , DOI: 10.1039/D5NR01919B

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