@article{LI2025, 
author = {Xiuyuan LI and Zihuan PENG and Chongwen JIANG and Zhihong HUANG and Nan LI},
title = {Theoretical Study on the Polymerization Mechanism of Hydrogen-Doped Carbon Monoxide under High Pressure},
year = {2025},
journal = {Chinese Journal of High Pressure Physics},
volume = {39},
number = {12},
keywords = {carbon monoxide, hydrogen, high-pressure polymerization, molecular dynamics},
url = {https://www.sciopen.com/article/10.11858/gywlxb.20251088},
doi = {10.11858/gywlxb.20251088},
abstract = {Carbon monoxide (CO), as a prototypical low-Z molecular system, can polymerize under high pressure to form polymeric carbon monoxide (p-CO). The polymerization mechanisms and structures are of fundamental importance for understanding pressure-induced bonding and exploring novel functional materials. However, progress in this field has been hindered by two major challenges: the high-pressure requirements for CO and the metastable property of p-CO at ambient pressure. Recent studies have shown that hydrogen (H2) doping can facilitate the polymerization of CO, but the polymerization mechanisms and structures are still poorly understood. In this work, molecular dynamics simulations were performed to investigate the influence of H2 on the polymerization progress of CO. The results reveal that a doping ratio of 10% can optimally reduce the polymerization pressure of CO. At 3–4 GPa, H2 physically induces the dimerization reaction of CO. At 5 GPa, the chemical inertness of H2 inhibits further polymerization of CO. When the pressure reaches 10 GPa, H2 participates in the polymerization reaction, forming C―H and O―H bonds. Finally, the polymerization produces a disordered three-dimensional network structure (p-CO/H) dominated by C―C and C＝O bonds.}
}