Structural definition of the BIL and DL: a new universal methodology to rationalize non-linear χ(2)(ω) SFG signals at charged interfaces, including χ(3)(ω) contributions

Literature Information

Publication Date 2018-01-23
DOI 10.1039/C7CP06110B
Impact Factor 3.676
Authors

Simone Pezzotti, Daria Ruth Galimberti, Y. Ron Shen, Marie-Pierre Gaigeot


View Original

Abstract

This work provides unambiguous definitions from theoretical simulations of the two interfacial regions named the BIL (binding interfacial layer) and DL (diffuse layer) at charged solid/water and air/water interfaces. The BIL and DL nomenclature follows the pioneering work of Wen et al. [Phys. Rev. Lett. 2016, 116, 016101]. Our definitions are based on the intrinsic structural properties of water only. Knowing the BIL and DL interfacial regions, one is then able to deconvolve the χ(2)(ω) non-linear SFG (sum frequency generation) response into χ(2)BIL(ω) and χ(2)DL(ω) contributions, thus providing a detailed molecular interpretation of these signals and of the measured total SFG. We furthermore show that the χ(2)DL(ω) spectrum arises from the χ(3)(ω) non-linear third order contribution of bulk liquid water, here calculated for several charged interfaces and shown to be universal. The χ(2)DL(ω) contribution therefore has the same origin in terms of molecular normal modes at any charged interface. The molecular interpretation of χ(2)BIL(ω) is hence at the heart of the unambiguous molecular comprehension and interpretation of the measured total SFG signal at any charged interface.

Related Literature

μ-XAFS of a single particle of a practical NiOx/Ce2Zr2Oy catalyst

Tomoya Uruga, Hajime Tanida, Yasuko Terada, Yasuhiro Iwasawa, Shin-ichi Ohkoshi

2011-06-08 Communication

DOI: 10.1039/C1CP20895K

Voltammetry and in situscanning tunnelling spectroscopy of osmium, iron, and ruthenium complexes of 2,2′:6′,2′′-terpyridine covalently linked to Au(111)-electrodes

Princia Salvatore, Allan Glargaard Hansen, Thomas Bjørnholm, Richard John Nichols, Jens Ulstrup

2011-06-23 Paper

DOI: 10.1039/C1CP21197H

Understanding microsolvation of Li+: structural and energetical analyses

Jonathan Romero, Andres Reyes, Jorge David, Albeiro Restrepo

2011-07-27 Paper

DOI: 10.1039/C1CP20903E

Effect of surface chemical composition on the work function of silicon substrates modified by binary self-assembled monolayers

Che-Hung Kuo, Chi-Ping Liu, Szu-Hsian Lee, Hsun-Yun Chang, Wei-Chun Lin, Yun-Wen You, Hua-Yang Liao

2011-07-21 Paper

DOI: 10.1039/C1CP20590K

Structural, morphological, and kinetic studies of β-amyloid peptide aggregation on self-assembled monolayers

Qiuming Wang, Nilam Shah, Jun Zhao, Chengshan Wang, Chao Zhao, Lingyun Liu, Lingyan Li, Feimeng Zhou, Jie Zheng

2011-07-19 Paper

DOI: 10.1039/C1CP21156K

Photo-deactivation pathways of a double H-bonded photochromic Schiff base investigated by combined theoretical calculations and experimental time-resolved studies

Carlos Randino, Marcin Ziółek, Ricard Gelabert, Juan Angel Organero, Michal Gil, Miquel Moreno, José M. Lluch, Abderrazzak Douhal

2011-07-14 Paper

DOI: 10.1039/C1CP21039D

Oxygen-containing gas-phase diatomic trications and tetracations: ReOz+, NbOz+ and HfOz+ (z = 3, 4)

V. Brites, K. Franzreb, J. N. Harvey, S. G. Sayres, M. W. Ross, D. E. Blumling, A. W. Castleman, Jr., M. Hochlaf

2011-07-15 Paper

DOI: 10.1039/C1CP21566C

Structural characterization and DFT study of VIVO(acac)2 in imidazolium ionic liquids

Andreia Mota, Jason P. Hallett, Maxim L. Kuznetsov, Isabel Correia

2011-07-25 Paper

DOI: 10.1039/C1CP20800D

Interaction between NO and Na, O, S, Cl on Au and Pd(111) surfaces

Ren-Yu Tian, Xiao-Bao Yang, Song-Lin Peng

2011-07-07 Paper

DOI: 10.1039/C1CP20974D

You might also like

155412-88-71-(3-Aminophenyl)-3-...
Compound Q&A

How should waste containing 1-(D-Ribofuranosyl)-1,4-dihydro-3-pyridinecarboxamide (CAS: 19132-12-8) be handled?

Waste containing 1-(D-Ribofuranosyl)-1,4-dihydro-3-pyridinecarboxamide (CAS: 191...

19132-12-81-(D-Ribofuranosyl)-...
Compound Q&A

What regulatory guidelines apply to 2-Methyl-2-propanyl 3-bromo-3-(hydroxymethyl)-1-azetidinecarboxylate (CAS: 2007919-81-3)?

2-Methyl-2-propanyl 3-bromo-3-(hydroxymethyl)-1-azetidinecarboxylate (CAS: 20079...

2007919-81-32-Methyl-2-propanyl ...
Compound Q&A

What is N-(4-Chloro-2-pyridinyl)acetamide (CAS: 245056-66-0)?

N-(4-Chloro-2-pyridinyl)acetamide (CAS: 245056-66-0) is a chemical compound with...

245056-66-0N-(4-Chloro-2-pyridi...
Compound Q&A

What is 5-Chloro-2-hydroxybenzoic acid (CAS: 321-14-2)?

5-Chloro-2-hydroxybenzoic acid, also known as 5-chlorosalicylic acid, is an arom...

321-14-25-Chloro-2-hydroxybe...
Compound Q&A

What precautions should be taken when handling 1,1-Dichloro-1-fluoroethane (CAS: 1717-00-6)?

When handling 1,1-Dichloro-1-fluoroethane (CAS: 1717-00-6), it is important to u...

1717-00-61,1-Dichloro-1-fluor...
Compound Q&A

What are the physical and chemical properties of Fmoc-(2S,3R)-3-phenylpyrrolidine-2-carboxylic acid (CAS: 281655-32-1)?

Fmoc-(2S,3R)-3-phenylpyrrolidine-2-carboxylic acid is a white crystalline solid ...

281655-32-1Fmoc-(2S,3R)-3-pheny...
Compound Q&A

What are the main uses of 4-Amino-5-bromo-2-pyridinecarboxylic acid (CAS: 1363381-01-4)?

4-Amino-5-bromo-2-pyridinecarboxylic acid is primarily used as a precursor in th...

1363381-01-44-Amino-5-bromo-2-py...
1007881-98-2(S)-tert-butyl 2-((2...
Compound Q&A

What precautions should be taken when handling 8-bromo-2,2-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-3-one (CAS: 688363-73-7)?

When handling 8-bromo-2,2-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-3-one, use prop...

688363-73-78-bromo-2,2-dimethyl...

Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

Recommended Compounds

Recommended Suppliers

Disclaimer
This page provides academic journal information for reference and research purposes only. We are not affiliated with any journal publishers and do not handle publication submissions. For publication-related inquiries, please contact the respective journal publishers directly.
If you notice any inaccuracies in the information displayed, please contact us at support@chemtradehub.com. We will promptly review and address your concerns.