高压物理学报2025，Vol.39Issue(12)：28-36,9.DOI:10.11858/gywlxb.20251088
氢气掺杂一氧化碳的高压聚合机理理论研究
Theoretical Study on the Polymerization Mechanism of Hydrogen-Doped Carbon Monoxide under High Pressure
李修远 1彭梓桓 1江崇文 1黄植泓 1李楠1
作者信息
- 1. 北京理工大学爆炸科学与安全防护全国重点实验室,北京 100081
- 折叠
摘要
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.关键词
一氧化碳/氢气/高压聚合/分子动力学Key words
carbon monoxide/hydrogen/high-pressure polymerization/molecular dynamics分类
数理科学引用本文复制引用
李修远,彭梓桓,江崇文,黄植泓,李楠..氢气掺杂一氧化碳的高压聚合机理理论研究[J].高压物理学报,2025,39(12):28-36,9.
