Surface Hydration and Hydroxyl Configurations of Gibbsite and Boehmite Nanoplates

Sassi, Michel JPC; Wang, Zheming; Walter, Eric D.; Zhang, Xin; Zhang, Hailin; Li, Xiaohong S.; Tuladhar, Aashish; Bowden, Mark E.; Wang, Hongfei; Clark, Sue B.; Rosso, Kevin M.

doi:10.1021/acs.jpcc.0c00659

Surface Hydration and Hydroxyl Configurations of Gibbsite and Boehmite Nanoplates

Journal Article · Wed Mar 04 23:00:00 EST 2020 · Journal of Physical Chemistry C

DOI:https://doi.org/10.1021/acs.jpcc.0c00659· OSTI ID:1607679

Sassi, Michel JPC ^[1]; ^[1]; ^[1]; Zhang, Xin ^[1]; Zhang, Hailin ^[2]; Li, Xiaohong S. ^[1]; ^[1]; Bowden, Mark E. ^[1]; ^[3]; Clark, Sue B. ^[1]; ^[1]

BATTELLE (PACIFIC NW LAB)
Chinese Academy of Sciences
VISITORS

Discontinuation of the bulk structure at the interface between metal oxide particles and water leads to altered bonding characteristics and unique facet-dependent molecular environments. Surface hydration and consequent hydroxylation adds further complexity to the interface, details that for metal (oxy)hydroxides are especially difficult to isolate from the background signal of bulk structural hydroxyls. Here we probe for the first time the hydroxylation and hydration structures on basal surfaces of gibbsite (?-Al(OH)3) and boehmite (?-AlOOH) nanoplates at ambient conditions, using the interface-sensitive technique vibrational sum frequency generation spectroscopy (VSFG). Hydroxyl stretching modes at the interfaces with adsorbed water layers compared directly to Raman and infrared bulk modes show that while gibbsite surface frequencies were sharp and nearly identical to those in the bulk, boehmite surface hydroxyls displayed a very different broad spectrum of states. Ab initio molecular dynamics simulations of both basal surfaces with and without hydration waters reveal that gibbsite surface hydroxyls interact only weakly with overlying hydration waters remaining essentially unperturbed, whereasthose on boehmite can interact more strongly facilitated by higher configurational degrees of freedom at the interface. The findings clearly unveil substantial differences in the hydrated interfacial dynamics of these two otherwise similar materials, with implications for their interfacial chemistry and wettability.

Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Interfacial Dynamics in Radioactive Environments and Materials (IDREAM); Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)

Sponsoring Organization:: USDOE

DOE Contract Number:: AC05-76RL01830

OSTI ID:: 1607679

Report Number(s):: PNNL-SA-149815

Journal Information:: Journal of Physical Chemistry C, Journal Name: Journal of Physical Chemistry C Journal Issue: 9 Vol. 124

Country of Publication:: United States

Language:: English

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