Water Solvation of Copper Hydroxide Brett Marsh-UW Madison.

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Presentation transcript:

Water Solvation of Copper Hydroxide Brett Marsh-UW Madison

Background Copper Catalytic Relatively cheap Abundant CuOH-Possible water splitting catalyst

Experiment Electrospray Needle Cryogenic ion trap (10K) For cooling and H 2 -tagging Ion steering optics Flight Tube Reflectron Tunable infrared laser cm -1 Capillary Skimmer Radio-frequency ion guides Ion reaction cell LN 2 cooled (77-350K) Spectroscopy laser Pulsed valves

Ion Trapping and Tagging H 2 has ideal binding energy (~400 cm -1 typically) and vapor pressure at trap temperature (10 K) H 2 tagging may produce multiply tagged species M.Z. Kamrath, R.A. Relph, T.L. Guasco, C.M. Leavitt, M.A. Johnson, Int. J. Mass. Spec. 2011, 300, 91-98

Predissociation Spectroscopy E. Garand et. al. Phys. Chem. Chem. Phys., 2012,14, 10109–10113

Experiment Electrospray Needle Cryogenic ion trap (10K) For cooling and H 2 -tagging Ion steering optics Flight Tube Reflectron Tunable infrared laser cm -1 Capillary Skimmer Radio-frequency ion guides Ion reaction cell LN 2 cooled (77-350K) Spectroscopy laser Pulsed valves

Results By varying voltages in ion source multiple species of interest can be selected for study

Results-CuOH(H 2 O) + Addition of 2 nd deuterium tag distorts spectrum Strong H 2 O-D 2 interaction? Multiple conformations for 1 tag complex?

Results-CuOH(H 2 O) + CAM-B3LYP/6-311+G(d,p) level of theory

Results-CuOH(H 2 O) 2 + Severe peak suppression occurs after attachment of 2 nd deuterium molecule Possible solvent assisted isomerization?

Results-CuOH(H 2 O) 2 + Isomers separated by ~1450 cm -1 Multiple lines hidden under same peak? Probe for H-bond stretches ( cm -1 ) CAM-B3LYP/6-311+G(d,p) level of theory

Solvent Assisted Isomerization Excess solvation energy (in this case from D 2 ) can push the molecule into a more stable well Excess D 2 then evaporates to leave isomer 2+2D 2

Results-CuOH(H 2 O) 2 + Strong free H 2 O interaction with D 2 tag Theory matches well with experimental spectrum CAM-B3LYP/6-311+G(d,p) level of theory

Results-CuOH(H 2 O) 2 + CAM-B3LYP/6-311+G(d,p) level of theory

Results-CuOH(H 2 O) 3 + Addition of 2 nd deuterium tag seems to have no effect on spectrum

Conclusions Hydrogen tags can not be assumed to offer little perturbation in metal species Attachment of tags may distort the isomeric composition of ions of interest

Future Work Electrospray Needle Cryogenic ion trap (10K) For cooling and H 2 -tagging Ion steering optics Flight Tube Reflectron Tunable infrared laser cm -1 Capillary Skimmer Radio-frequency ion guides Ion reaction cell LN 2 cooled (77-350K) Spectroscopy laser Pulsed valves Tunable infrared laser cm -1

Acknowledgements Crim Group Garand Group University of Wisconsin Chemistry Department