title: Adsorption behaviors and vibrational spectra of hydrogen peroxide molecules at quartz/water interfaces.
abstract: The effect of H2O2concentration on the change of H-bonds at a water/quartz interface was systematically examined by surface-specific sum-frequency generation (SFG) spectroscopy. Molecular dynamics (MD) simulation was further utilized to interpret the specific molecular dynamics as well as the configuration and evolution of water and H2O2molecules at the interface. The results from this study demonstrated the important role of surface H-bonds on determination of the stability of adsorbed H2O2at solvated, silica, xerogel surfaces. It was revealed that prior to reaching the surface saturation with H2O2molecules (less than 20% in bulk solution), multiple H-bonds were formed with silanols at relatively short interactive distances. These H-bonds proved to be strong enough to enable the overall stability of adsorbed H2O2. However, once saturated, the H2O2molecules would be adsorbed at longer distances away from the surface, and could easily migrate to the bulk solution; therefore, in this case, the bonds failed to support stable H2O2adsorption. These new findings explained the detailed molecular mechanism of the relationship between H2O2concentration and H2O2stability in H2O2-silica xerogels. This solves the current challenge of effective H2O2storage, and provides fundamental insight for predicting the adsorption behavior of H2O2at the silica surface.
authors.affiliation: Key Laboratory of Green Process and Engineering, Institute of Process Engineering, Chinese Academy of Sciences, Beijing 100190, P. R. China. duhao121@hotmail.com and University of Chinese Academy of Sciences, Beijing 100049, P. R. China.
authors.forename: Yeqing
authors.identifier: http://orcid.org/0000-0002-6376-2761
authors.initials: Y
authors.lastname: Lv
authors.affiliation: Key Laboratory of Green Process and Engineering, Institute of Process Engineering, Chinese Academy of Sciences, Beijing 100190, P. R. China. duhao121@hotmail.com.
authors.forename: Xinran
authors.initials: X
authors.lastname: Wang
authors.affiliation: Key Laboratory of Green Process and Engineering, Institute of Process Engineering, Chinese Academy of Sciences, Beijing 100190, P. R. China. duhao121@hotmail.com and School of Chemical Engineering, Tianjing University, Tianjing 300072, China.
authors.forename: Xiaobin
authors.initials: X
authors.lastname: Yu
authors.affiliation: Key Laboratory of Green Process and Engineering, Institute of Process Engineering, Chinese Academy of Sciences, Beijing 100190, P. R. China. duhao121@hotmail.com.
authors.forename: Shili
authors.initials: S
authors.lastname: Zheng
authors.affiliation: Key Laboratory of Green Process and Engineering, Institute of Process Engineering, Chinese Academy of Sciences, Beijing 100190, P. R. China. duhao121@hotmail.com.
authors.forename: Shaona
authors.initials: S
authors.lastname: Wang
authors.affiliation: Key Laboratory of Green Process and Engineering, Institute of Process Engineering, Chinese Academy of Sciences, Beijing 100190, P. R. China. duhao121@hotmail.com.
authors.forename: Yi
authors.initials: Y
authors.lastname: Zhang
authors.affiliation: Key Laboratory of Green Process and Engineering, Institute of Process Engineering, Chinese Academy of Sciences, Beijing 100190, P. R. China. duhao121@hotmail.com and University of Chinese Academy of Sciences, Beijing 100049, P. R. China.
authors.forename: Hao
authors.initials: H
authors.lastname: Du