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Adsorption Structure and Coverage-Dependent Orientation Analysis of Sub-Monolayer Acetonitrile on TiO2(110)

文献类型：期刊论文

作者Zhang, Ruidan2,3,4,5; Dong, Jichao4,5; Luo, Ting2,3,6; Tang, Fujie4,5; Peng, Xingxing2,3,4,5; Zhou, Chuanyao2,3; Yang, Xueming1,2,3; Xu, Limei4,5; Ren, Zefeng2,3
刊名JOURNAL OF PHYSICAL CHEMISTRY C
出版日期2019-07-25
卷号123期号:29页码:17915-17924
ISSN号1932-7447
DOI10.1021/acs.jpcc.9b05916
通讯作者Xu, Limei(limei.xu@pku.edu.cn) ; Ren, Zefeng(zfren@dicp.ac.cn)
英文摘要The adsorption structure and orientation of acetonitrile on TiO2(110) have been investigated by temperature-programmed desorption (TPD) and high resolution broadband sum frequency generation vibrational spectroscopy (HR-BB-SFGVS) in combination with ab initio molecular dynamics (AIMD) simulation. Sub-monolayer, monolayer, and multilayer states of acetonitrile on TiO2(110) have been unambiguously distinguished in the TPD spectra. The in situ HR-BB-SFG vibrational spectra of acetonitrile on TiO2(110) at 100 K not only show the symmetric stretching mode of the methyl group and the nitrile group, similar to those of vapor acetonitrile on oxide surfaces, but also present an intense antisymmetric stretching mode of the methyl group as well as the sum resonance mode between symmetric C-C stretching and symmetric CH3 deformation. Besides, two adsorption forms for acetonitrile on TiO2(110), including interactions with five-coordinated titanium (Tice) and bridge bonded oxygen (Obr) vacancies, have also been resolved and identified in our SFG vibrational spectra. By the combination of SFG polarization analyses and AIMD simulations, we further found that the tilt angle of CH3CN on TiO2(110) decreases as the coverage increases from submonolayer to monolayer. Considering the down shifts of desorption temperature, vibrational frequency, and adsorption energy for acetonitrile on TiO2(110) at higher coverage, we propose that the intermolecular repulsion plays a major role in the coverage-dependent adsorption configuration. Our results not only provide a detailed insight into the adsorption states of acetonitrile on TiO2(110) at a low temperature but also demonstrates the capabilities of high-resolution SFG-VS for investigating the complicated structure and orientation of adsorbates on single-crystal metal oxides.
WOS关键词SUM-FREQUENCY GENERATION ; VIBRATIONAL SPECTROSCOPY ; MOLECULAR-ORIENTATION ; INFRARED ABSORPTION ; OPTICAL-PROPERTIES ; OXIDE SURFACES ; PLATINUM 111 ; METHYL ; WATER ; SPECTRA
资助项目Ministry of Science and Technology of China[2018YFA0208700] ; Ministry of Science and Technology of China[2016YFA0200602] ; Chinese Academy of Sciences[XDB17000000] ; Chinese Academy of Sciences[ZDKYYQ20170003] ; National Natural Science Foundation of China[91645125] ; National Natural Science Foundation of China[21688102] ; Youth Innovation Promotion Association of CAS[2017224]
WOS研究方向Chemistry ; Science & Technology - Other Topics ; Materials Science
语种英语
WOS记录号WOS:000477785000030
出版者AMER CHEMICAL SOC
资助机构Ministry of Science and Technology of China ; Ministry of Science and Technology of China ; Chinese Academy of Sciences ; Chinese Academy of Sciences ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Youth Innovation Promotion Association of CAS ; Youth Innovation Promotion Association of CAS ; Ministry of Science and Technology of China ; Ministry of Science and Technology of China ; Chinese Academy of Sciences ; Chinese Academy of Sciences ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Youth Innovation Promotion Association of CAS ; Youth Innovation Promotion Association of CAS ; Ministry of Science and Technology of China ; Ministry of Science and Technology of China ; Chinese Academy of Sciences ; Chinese Academy of Sciences ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Youth Innovation Promotion Association of CAS ; Youth Innovation Promotion Association of CAS ; Ministry of Science and Technology of China ; Ministry of Science and Technology of China ; Chinese Academy of Sciences ; Chinese Academy of Sciences ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Youth Innovation Promotion Association of CAS ; Youth Innovation Promotion Association of CAS
源URL[http://cas-ir.dicp.ac.cn/handle/321008/173856]  
专题大连化学物理研究所_中国科学院大连化学物理研究所
通讯作者Xu, Limei; Ren, Zefeng
作者单位1.Southern Univ Sci & Technol, Dept Chem, 1088 Xueyuan Rd, Shenzhen 518055, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, 457 Zhongshan Rd, Dalian 116023, Peoples R China
3.Chinese Acad Sci, Dalian Inst Chem Phys, Dynam Res Ctr Energy & Environm Mat, 457 Zhongshan Rd, Dalian 116023, Peoples R China
4.Peking Univ, ICQM, 5 Yiheyuan Rd, Beijing 100871, Peoples R China
5.Peking Univ, Sch Phys, 5 Yiheyuan Rd, Beijing 100871, Peoples R China
6.Univ Chinese Acad Sci, 19A Yuquan Rd, Beijing 100049, Peoples R China
推荐引用方式
GB/T 7714		 Zhang, Ruidan,Dong, Jichao,Luo, Ting,et al. Adsorption Structure and Coverage-Dependent Orientation Analysis of Sub-Monolayer Acetonitrile on TiO2(110)[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2019,123(29):17915-17924.
APA Zhang, Ruidan.,Dong, Jichao.,Luo, Ting.,Tang, Fujie.,Peng, Xingxing.,...&Ren, Zefeng.(2019).Adsorption Structure and Coverage-Dependent Orientation Analysis of Sub-Monolayer Acetonitrile on TiO2(110).JOURNAL OF PHYSICAL CHEMISTRY C,123(29),17915-17924.
MLA Zhang, Ruidan,et al."Adsorption Structure and Coverage-Dependent Orientation Analysis of Sub-Monolayer Acetonitrile on TiO2(110)".JOURNAL OF PHYSICAL CHEMISTRY C 123.29(2019):17915-17924.

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来源：大连化学物理研究所

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