Direct Observation of Activated Hydrogen Binding to a Supported Organometallic Compound at Room Temperature

Published

April 2, 2012

Author(s)

Jason M. Simmons, Taner Yildirim, Ahmad Hamaed, David M. Antonelli, Michael I. Webb, Charles J. Walsby

Abstract

Supported transition metal complexes have been proposed as a means of achieving room temperature hydrogen storage via Kubas interactions, however there is little experimental evidence as yet to justify such predictions in real materials. Using a combination of inelastic neutron scattering and ab initio density functional theory, we provide direct evidence for Kubas-like metal-hydrogen interactions in a silica-supported Ti(III) organometallic compound. The formation of the Kubas complex is an activated process, occurring at room temperature but suppressed at low temperature by a ~150 mV barrier. The complex is stable at room temperature for over a month, but can be decomposed under mild heating. This direct evidence for stable Kubas-like bonding to a supported transition metal complex lends support to the earlier predictions of the efficacy of Kubas bonding for improved hydrogen storage materials.

Citation

Chemistry-A European Journal

Volume

18

Pub Type

Journals

Download Paper

Local Download

Keywords

hydrogen storage, inelastic neutron scattering, density functional theory

Citation

, J. , Yildirim, T. , Hamaed, A. , , D. , , M. and , C. (2012), Direct Observation of Activated Hydrogen Binding to a Supported Organometallic Compound at Room Temperature, Chemistry-A European Journal, [online], https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=908353 (Accessed October 8, 2025)