动力学
食腐动物
分子
氢分子
化学
分子模型
催化作用
炔烃
氢
激进的
纳米技术
分子动力学
计算化学
密度泛函理论
组合化学
化学物理
材料科学
有机化学
物理
量子力学
作者
Amitesh Maiti,L. N. Dinh,Theodore F. Baumann,Robert S. Maxwell,Andrew P. Saab
标识
DOI:10.1016/j.cplett.2009.05.047
摘要
Mixed aromatic-alkyne molecules have been designed to scavenge and remove hydrogen in unwanted situations. Such materials in powdered solid form are mixed with catalytic metal particles that dissociate H2 molecules into H radicals. However, many details of the H uptake mechanism remain poorly understood. Here we report molecular modeling studies, using both classical force fields and first-principles density functional theory, aimed at providing enhanced understanding of the uptake kinetics. Such insights are important in improving the H scavenging efficiency of the present and next-generation materials, as well as to provide molecular-scale interpretation of supporting experiments.
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