Examination of the Brønsted-Evans-Polanyi relationship for the hydrogen evolution reaction on transition metals based on constant electrode potential density functional theory.

In the search for efficient and inexpensive electrocatalysts for the hydrogen evolution reaction (HER), the hydrogen binding energy is often used as a descriptor to represent the catalytic activity. The success of this approach relies on the Brønsted-Evans-Polanyi (BEP) relationship. In this study, we used constant electrode potential density functional theory calculations to examine this relationship. Eight fcc metals with a low hydrogen adsorption concentration of 1/9 were used as the model systems. We found that the HER kinetic barriers are indeed correlated to the . Both the s of the hollow site and less favourable top site correlate to the kinetic barriers; however, the correlation is better for the latter. This behaviour leads to a set of equations for estimating the HER kinetic barriers with improved accuracy that can be used to predict the HER performance of the materials with a low hydrogen adsorption concentration. This work demonstrates the importance of calculating the of a suitable adsorption site to establish good BEP relationships.

Influence of Carrier Gases on the Quality of Epitaxial Corundum-Structured α-Ga2O3 Films Grown by Mist Chemical Vapor Deposition Method.

This report systematically investigates the influence of different carrier gases (O2, N2, and air) on the growth of gallium oxide (Ga2O3) thin films on c-plane sapphire substrates by using the mist-CVD method. Although XRD and Raman measurements show that the pure corundum-structured α-Ga2O3 with single (0006) plane orientation was successfully obtained for all three different carrier gases, the crystal quality could be greatly affected by the carrier gas. When O2 is used as the carrier gas, the smallest full-width at half maximum (FWHM), the very sharp absorption cutoff edge, the perfect lattice structure, the highest growth rate, and the smooth surface can be obtained for the epitaxial α-Ga2O3 film as demonstrated by XRD, UV-VIS, TEM, AFM (Atomic Force Microscope), and SEM measurements. It is proposed that the oxygen content in carrier gas should be responsible for all of these results. XPS (X-ray photoelectron spectroscopy) analysis also confirms that more oxygen elements can be included in epitaxial film when O2 is used as the carrier gas and thus help improve the crystal quality. The proper carrier gas is essential for the high quality α-Ga2O3 growth.