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Redox reactions at metal oxide (MOx) surfaces are implicated in many catalytic and energy conversion processes involving proton-coupled electron trans-fers (PCET). Nonetheless, the fundamental thermodynamics dictating PCET reactivity at the MOx/solution interface are not well understood. Herein, we connect the pH-dependent electrochemical response of MOx thin films with the bond dissociation free energies (BDFEs) of their electroactive surface O-H bonds, using NiO as a case study. Complementary voltammetric and spectroscopic experiments show that the electrochemically determined BDFEs predict much of the observed PCET reactivity at the NiO surface. Analyzing the reactivity of MOx materials in terms of BDFEs could enable new approaches for designing more active and efficient catalysts and electrocatalysts for important PCET reactions.
This article was published in the following journal.
Name: Journal of the American Chemical Society
Hydrogen-bond (H-bond) interaction energies in α-helices of short alanine peptides were systematically examined by precise density functional theory calculations, followed by a molecular tailoring ap...
Sodium-ion batteries (SIBs) have recently emerged as one of the favored contenders for use in medium and large-scale stationary energy storage owing to the abundance of the resources required to fabri...
The exothermicity of the chemi-ionization reaction, Nd + O → NdO + e, has been indirectly determined by measuring the thermochemistry for reactions of the lanthanide metal neodymium cation (Nd) with...
We present a computational study focusing on the determination of accurate bond dissociation energies (BDEs) involved in the combustion of biodiesel methyl esters. We have adapted our previously devel...
This article presents the computation of both inter- and intramolecular hydrogen bond strengths from first principles. Quantum chemical calculations conducted at the dispersion-corrected density funct...
The Veterans Health Administration (VHA) has stated the need for a brief screening instrument that can assist with the triage of the enormous number of returning OEF/OIF veterans with conc...
Background: Adverse childhood experience have been described in sexual offenders but the link with the offence need to be further investigated. Investigators postulate that one of the clin...
Zinc may be absorbed from diet via zinc transporter mediated pathways, or, when coupled with amino acids, via amino acid transporter pathways. When zinc is coupled with amino acids in diet...
Lumbopelvic fixation is the treatment opation for spinopelvic dissociation. In our study we will compare unilateral versus bilateral lumbopelvic fixation as regarding post operative pain a...
The purpose of this study is to compare the clinical performance of three dental adhesive systems used to bond Class V cavity fillings in adult teeth.
Electrodes which can be used to measure the concentration of particular ions in cells, tissues, or solutions.
Protein factors that inhibit the dissociation of GDP from GTP-BINDING PROTEINS.
A phenotypic outcome (physical characteristic or disease predisposition) that is determined by more than one gene. Polygenic refers to those determined by many genes, while oligogenic refers to those determined by a few genes.
An abundantly-expressed rho GDP-dissociation inhibitor subtype that regulates a broad variety of RHO GTPASES.
Therapy for MOVEMENT DISORDERS, especially PARKINSON DISEASE, that applies electricity via stereotactic implantation of ELECTRODES in specific areas of the BRAIN such as the THALAMUS. The electrodes are attached to a neurostimulator placed subcutaneously.
Complementary and Alternative Medicine
Alternative medicine are whole medical systems that did not fit with conventional medicine as they have completely different philosophies and ideas on the causes of disease, methods of diagnosis and approaches to treatment. Although often overlapping, co...