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Vibrational spectra and molecular dynamics of hydrogen peroxide molecules at quartz/water interfaces
Lv, Ye-qing1,2; Zheng, Shi-li1; Wang, Shao-na1; Yan, Wen-yi1; Zhang, Yi1; Du, Hao1
2016-06-05
Source PublicationJOURNAL OF MOLECULAR STRUCTURE
ISSN0022-2860
Volume1113Issue:JUNEPages:70-78
AbstractThe influence of H2O2 on the water vibration at quartz interface was examined using sum-frequency generation (SFG) spectroscopy, and the effect of H2O2 concentration has been systematically studied. Further, the number density and radical distribution of water molecules, H2O2 molecules, and quartz surface silanol groups were calculated using molecular dynamics (MD) simulation to provide molecular level interpretation for the SFG spectra. It is concluded from this study that the hydrogen peroxide molecules prefers to donate H-bonds to the in-plane silanol groups rather than accepting H-bonds from out-of-plane silanol groups, as evidenced by the strengthening of the peak located at 3400 cm(-1) assigned to "liquid-like" hydrogen-bonding network. The SFG results have been supported by the MD calculation results, which demonstrate that the relative intensity of the peak located at 3400 cm(-1) to that of located at 3200 cm(-1) increases monotonously with the increase in the number of hydrogen peroxide in the first hydration shell of silanol. (C) 2016 Elsevier B.V. All rights reserved.
KeywordHydrogen Peroxide Quartz Vibrational Spectra Sfg Md
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
DOI10.1016/j.molstruc.2016.01.085
Indexed BySCI
Language英语
WOS KeywordSUM-FREQUENCY GENERATION ; QUANTUM-CHEMISTRY ; WATER INTERFACE ; LIQUID WATER ; FORCE-FIELD ; SURFACE ; SILICA ; SPECTROSCOPY ; GEL ; SIMULATION
WOS Research AreaChemistry
WOS SubjectChemistry, Physical
Funding OrganizationMajor State Basic Research Development Program of China (973 program)(2013CB632601 ; National Natural Science Foundation of China(51274178 ; 2013CB632605) ; 51404227)
WOS IDWOS:000373544300009
Citation statistics
Document Type期刊论文
Identifierhttp://ir.ipe.ac.cn/handle/122111/20981
Collection湿法冶金清洁生产技术国家工程实验室
Affiliation1.Chinese Acad Sci, Inst Proc Engn, Key Lab Green Proc & Engn, Natl Engn Lab Hydromet Cleaner Prod Technol, Beijing 100190, Peoples R China
2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
Recommended Citation
GB/T 7714
Lv, Ye-qing,Zheng, Shi-li,Wang, Shao-na,et al. Vibrational spectra and molecular dynamics of hydrogen peroxide molecules at quartz/water interfaces[J]. JOURNAL OF MOLECULAR STRUCTURE,2016,1113(JUNE):70-78.
APA Lv, Ye-qing,Zheng, Shi-li,Wang, Shao-na,Yan, Wen-yi,Zhang, Yi,&Du, Hao.(2016).Vibrational spectra and molecular dynamics of hydrogen peroxide molecules at quartz/water interfaces.JOURNAL OF MOLECULAR STRUCTURE,1113(JUNE),70-78.
MLA Lv, Ye-qing,et al."Vibrational spectra and molecular dynamics of hydrogen peroxide molecules at quartz/water interfaces".JOURNAL OF MOLECULAR STRUCTURE 1113.JUNE(2016):70-78.
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