Dihydrogen Bonds in Aqueous NaBD₄ Solution by Neutron and X-ray Diffraction

Abstract

Neutron diffraction, X-ray diffraction, and empirical potential structure refinement modeling were employed to study the structure of alkaline aqueous NaBD 4 solutions at different NaBD 4 concentrations and temperatures. In 1.0 mol•dm −3 NaBD 4 aqueous solutions, about 5.6 ± 1.6 water molecules bond to BD 4 −

Structure of Aqueous KNO3 Solutions by Wide-Angle X-ray Scattering and Density Functional Theory

“…The EPSR fitting data agree with the WAXS experimental results, indicating that reasonable structure models were elucidated. The slight deviations for F ( Q ) in a low Q -range (less than 1.0 Å –1 ) were perhaps induced by the limited size of the simulation box. , The contributions of the atomic pairs of aqueous KNO 3 solutions were calculated, as shown in Figure S2, and manifest that the hydration of K + /NO 3 – –H 2 O, an association of K + –NO 3 – , and the interaction of H 2 O–H 2 O can be effectively extracted.…”

“…EPSR − utilizes a Monte Carlo-style methodology to minimize the difference between experimental total interference function F exp ( Q ) and that generated from the simulation F sim ( Q ). Initial structures for an EPSR simulation are generated by placing the appropriate number of ions and water molecules into a cubic box to give the required density.…”

“…The empirical potential structure refinement (EPSR) method developed by Soper − utilizes a Monte Carlo-style approach to minimize the difference between experimental total interference function and that generated from the simulation. EPSR modeling has become a versatile method to derive a three-dimensional structure from one-dimensional X-ray total scattering data on solutions. , In the present work, the hydration structure of aqueous KNO 3 solutions was investigated by WAXS and EPSR modeling. A DFT method also predicted the ion association feature of the K + –NO 3 – pair.…”

The Molecular Basis for Properties of Binary Solvent Systems: Synchrotron X-ray Pair Distribution Function Analysis of the Acetone-Water System

“…17 Even though organic systems are characterised by relatively weak X-ray scattering cross sections, the data quality is sufficient that one can even envisage variable temperature and other in-situ studies. Our previous studies 15 and others in the literature 18 , have validated the structures obtained from XPDF against those modelled from NPDF, thereby overcoming the limitations of XPDF in getting information to a high Q value compared to NPDF.…”

Insights into the borohydride electrooxidation reaction on metallic nickel from operando FTIRS, on-line DEMS and DFT

“…This high barrier relative to B-H dissociation suggests the relative ratio of HD and D2 evolved is dictated by the relative coverage of H* and D*, and is in agreement with the experimental observation that higher BD4concentrations (which would produce higher D* coverages) decrease the fraction of HD formed. Finally, it should be emphasized that the kinetics of the B-H dissociation might be influenced by the potential, the interfacial electric field, and the orientation of the surrounding water and OH - [51], the latter not considered within our DFT calculations.…”