H2O2 and HO− Solvation Dynamics: Solute Capabilities and Solute‐Solvent Molecular Interactions

Chen, Jiasheng S.; Yao, Chuang; Liu, Xinjuan J.; Zhang, Xi; Sun, Chang Q.; Huang, Yongli

doi:10.1002/slct.201701334

Cited by 4 publications

(3 citation statements)

References 46 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The x is less sensitive to the type of the alkali cations of the same concentration. These observations confirm that the O::O super-HB has the same but stronger effect of mechanical compression (91) and that the bond order-length-strength (BOLS) correlation (92) applies to aqueous solutions -bonds between undercoordinated atoms become shorter and stronger. Observations justify that the O::O super-HB point compression (< 3100 cm -1 ; > 220 cm -1 ) has the same but much stronger effect of mechanically bulk compression (< 3300 cm -1 ; > 200 cm -1 ) at the critical pressure 1.33 GPa for the room-temperature water-ice transition (73), compared to the compression effect on water and ice shown in Figure 7d and Figure 8d.…”

Section: Basic Solvation: O::o Compression and Solute H-o Contractionsupporting

confidence: 67%

Unprecedented O:⇔:O compression and H↔H fragilization in Lewis solutions

Sun

2019

Phys. Chem. Chem. Phys.

Self Cite

View full text Add to dashboard Cite

Charge injection in terms of protons, lone pairs, cations and anions by acid and base solvation mediates the HB network and properties of Lewis solutions through H↔H fragilization, O:⇔:O compression and polarization, ionic polarization and hydrating H2O dipolar screen shielding, anion–anion repulsion, compressed solvent H–O bond elongation and undercoordinated solute H–O bond contraction.

show abstract

Section: Basic Solvation: O::o Compression and Solute H-o Contractionsupporting

confidence: 67%

Unprecedented O:⇔:O compression and H↔H fragilization in Lewis solutions

Sun

2019

Phys. Chem. Chem. Phys.

Self Cite

View full text Add to dashboard Cite

show abstract

“…Solvent effects using water have been shown to stabilize OOH* and OH* by about 0.25 and 0.5 eV, respectively, thus potentially decreasing the adsorption energy of OOH* and the associated hydrogenation barrier. 107,108 Other mechanisms such as the recombination of 2 OH* to H 2 O 2 are not considered herein, as they have been ruled out by isotope labeling experiments. 109 Other routes for hydrogen addition have been found to be higher in energy (see Figure S11).…”

Section: ■ Results and Discussionmentioning

confidence: 99%

“…We also note that, while the functional employed here has been found to exhibit errors for adsorption energies and transition states in the range of ±0.2 eV, this study does not include the effect of the solvent and possible higher surface coverages of oxygen. Solvent effects using water have been shown to stabilize OOH* and OH* by about 0.25 and 0.5 eV, respectively, thus potentially decreasing the adsorption energy of OOH* and the associated hydrogenation barrier. , Other mechanisms such as the recombination of 2 OH* to H 2 O 2 are not considered herein, as they have been ruled out by isotope labeling experiments . Other routes for hydrogen addition have been found to be higher in energy (see Figure S11).…”

Section: Resultsmentioning

confidence: 99%

Shape-Selective Synthesis of Intermetallic Pd₃Pb Nanocrystals and Enhanced Catalytic Properties in the Direct Synthesis of Hydrogen Peroxide

et al. 2021

View full text Add to dashboard Cite

Hydrogen peroxide production by direct synthesis (H 2 + O 2 → H 2 O 2 ) is a promising alternative to the commercialized indirect process involving sequential hydrogenation and oxidation of anthraquinones. Metal dopants are known to enhance the performance of Pd-based catalysts in this reaction by increasing H 2 O 2 rates and selectivity. Recently, binary and ternary Pd-based alloys with Pb have been proposed as catalysts by theoretical studies, but these compositions lack experimental proof. Herein, shape-selective Pd 3 Pb nanocrystals were created to produce catalysts where the active and doping metal are colocalized to a fine extent. This strategy enables us to study the effects of both Pb doping and nanocrystal shape on the catalytic performance in direct H 2 O 2 synthesis. In order to achieve these goals, we developed a procedure for the shape-controlled synthesis of Pb-doped nanocrystals with phase-pure, intermetallic Pd 3 Pb composition. By a change of the ligands, uniform Pd 3 Pb nanocrystals with cubic, cuboctahedral, and spherical shapes as well as flowerlike aggregates were obtained, which were supported on acid-treated TiO 2 . We show that the catalytic efficiency in direct H 2 O 2 synthesis not only is influenced by the nanocrystal composition but also depends on the particle shape. Pd 3 Pb cubes, predominately terminated by their (200) facets, outperformed not only the monometallic Pd reference catalyst but also Pd 3 Pb nanocrystals with other shapes. Further DFT calculations and surface studies indicated not only the electronic modification of Pd surface atoms with a higher barrier for O 2 dissociation on Pd 3 Pb but also a lack of larger Pd ensembles in Pd 3 Pb cubes which are known to cleave O−O bonds and form water.

show abstract

Interaction and Properties of the Synthesized Anionic Surfactant with CTAB: An Experimental and Theoretical Investigation

et al. 2020

ChemistrySelect

View full text Add to dashboard Cite

Anionic surfactant salt-type fatty alcohol ether carboxylic ester (AEC 5 EÀ Na) having poly(oxyethylene) group was synthesized with a green and efficient method, and the structure of it was characterized by Fourier Transform Infrared Spectroscopy (FT-IR), 1 H-Nuclear Magnetic Resonance ( 1 HNMR) as well as Matrixassisted Laser Desorption/Ionization Time of Flight Mass Spectrometry (MALDI-TOF-MS). The interactions between AEC 5 EÀ Na and cationic surfactant hexadecyl trimethyl ammonium bromide (CTAB) were elucidated based on the Rubingh's theory by comparing the actual and ideal values of critical micelle concentration (cmc), maximum surface excess concentrations (Γ max ) and minimum surface area of per surfactant molecule (A min ). In addition, the compositions, interaction parameters and activity coefficients for surfactant mixtures AEC 5 EÀ Na/CTAB in the micelles and at the interfaces were evaluated. It has been observed that there is a synergism in the surfactant mixtures AEC 5 EÀ Na/CTAB. Moreover, synergism is also manifested in the contact angle, dynamic surface tension, wetting, emulsification and foam stability. The thermodynamics results of the micelles demonstrated that the formation of micelles in the binary mixtures is a process of enthalpy-drive and exothermic.

show abstract

H₂O₂ and HO⁻ Solvation Dynamics: Solute Capabilities and Solute‐Solvent Molecular Interactions

Cited by 4 publications

References 46 publications

Unprecedented O:⇔:O compression and H↔H fragilization in Lewis solutions

Unprecedented O:⇔:O compression and H↔H fragilization in Lewis solutions

Shape-Selective Synthesis of Intermetallic Pd₃Pb Nanocrystals and Enhanced Catalytic Properties in the Direct Synthesis of Hydrogen Peroxide

Interaction and Properties of the Synthesized Anionic Surfactant with CTAB: An Experimental and Theoretical Investigation

Contact Info

Product

Resources

About

H2O2 and HO− Solvation Dynamics: Solute Capabilities and Solute‐Solvent Molecular Interactions

Cited by 4 publications

References 46 publications

Unprecedented O:⇔:O compression and H↔H fragilization in Lewis solutions

Unprecedented O:⇔:O compression and H↔H fragilization in Lewis solutions

Shape-Selective Synthesis of Intermetallic Pd3Pb Nanocrystals and Enhanced Catalytic Properties in the Direct Synthesis of Hydrogen Peroxide

Interaction and Properties of the Synthesized Anionic Surfactant with CTAB: An Experimental and Theoretical Investigation

Contact Info

Product

Resources

About

H₂O₂ and HO⁻ Solvation Dynamics: Solute Capabilities and Solute‐Solvent Molecular Interactions

Shape-Selective Synthesis of Intermetallic Pd₃Pb Nanocrystals and Enhanced Catalytic Properties in the Direct Synthesis of Hydrogen Peroxide