Vibrational spectra and molecular dynamics of hydrogen peroxide molecules at quartz/water interfaces
文献类型：期刊论文
| 作者 | Lv, Ye-qing1,2; Zheng, Shi-li1; Wang, Shao-na1; Yan, Wen-yi1; Zhang, Yi1; Du, Hao1 |
| 刊名 | JOURNAL OF MOLECULAR STRUCTURE
 |
| 出版日期 | 2016-06-05 |
| 卷号 | 1113期号:JUNE页码:70-78 |
| 关键词 | Hydrogen peroxide Quartz Vibrational spectra SFG MD |
| ISSN号 | 0022-2860 |
| 英文摘要 | The 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. |
| WOS标题词 | Science & Technology ; Physical Sciences |
| 类目[WOS] | Chemistry, Physical |
| 研究领域[WOS] | Chemistry |
| 关键词[WOS] | SUM-FREQUENCY GENERATION ; QUANTUM-CHEMISTRY ; WATER INTERFACE ; LIQUID WATER ; FORCE-FIELD ; SURFACE ; SILICA ; SPECTROSCOPY ; GEL ; SIMULATION |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000373544300009 |
| 源URL | [http://ir.ipe.ac.cn/handle/122111/20981]  |
| 专题 | 过程工程研究所_湿法冶金清洁生产技术国家工程实验室 |
| 作者单位 | 1.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 |
| 推荐引用方式 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. |
入库方式： OAI收割
来源：过程工程研究所
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