Kinetics of hydrogen uptake by scavenger molecules – Insights from molecular modeling

• Published in: Chemical physics letters Vol. 475; no. 4; pp. 223 - 226
• Main Authors: Maiti, A., Dinh, L.N., Baumann, T.F., Maxwell, R.S., Saab, A.P.
• Format: Journal Article
• Language: English
• Published: United States Elsevier B.V 25-06-2009; Elsevier
• Subjects: INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEFENSE
• ISSN: 0009-2614; 1873-4448
• DOI: 10.1016/j.cplett.2009.05.047

A fully hydrogenated 1,4-diphenyl-butadiyne (DPB) molecule bound to the (1
1
1) surface of Pd.
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 H
2 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.