@article { ISI:000445713200021,
	title = {Nonadiabatic Hydrogen Dissociation on Copper Nanoclusters},
	journal = {JOURNAL OF PHYSICAL CHEMISTRY LETTERS},
	volume = {9},
	number = {18},
	year = {2018},
	month = {SEP 20},
	pages = {5339+},
	abstract = {Copper surfaces exhibit high catalytic selectivity but have poor hydrogen dissociation kinetics; therefore, we consider icosahedral Cu-13 nanoclusters to understand how nanoscale structure might improve catalytic prospects. We find that the spin state is a surprisingly important design consideration. Cu-13 clusters have large magnetic moments due to finite size and symmetry effects and exhibit magnetization-dependent catalytic behavior. The most favorable transition state for hydrogen dissociation has a lower activation energy than that on single-crystal copper surfaces but requires a magnetization switch from 5 to 3 mu(B). Without this switch, the activation energy is higher than that on single-crystal surfaces. Weak spin-orbit coupling hinders this switch, decreasing the kinetic rate of hydrogen dissociation by a factor of 16. We consider strategies to facilitate magnetization switches through optical excitations, substitution, charge states, and co-catalysts; these considerations demonstrate how control of magnetic properties could improve catalytic performance.},
	issn = {1948-7185},
	doi = {10.1021/acs.jpclett.8b02133},
	author = {Hoyt, Robert A. and Montemore, Matthew M. and Efthimios Kaxiras}
}
