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In this work, we reported a comprehensive first-principles study on the hydrogen evolution reaction (HER) catalytic activity of Cu based core-shell nanoparticles (CSNPs). Cu nanoparticle (NP) and M@Cu CSNPs (x = 1, 13) with Fe, Ru, and Os as core components were constructed and their structural parameters, stability, and electronic properties were calculated. We found that there exist competing effects during the binding of H atom on the NP surface. The competing effects between the decreasing of negative charge on surface Cu atoms and the surface expansion resulted from the change of core port size and atoms affect hydrogen adsorption oppositely. Among these CSNPs, Os@Cu exhibited the best HER catalytic performance with moderate adsorption for H atoms (E = -0.20 eV), low Gibbs free energies of hydrogen adsorption (ΔG = 0.03 eV) and acceptable reaction barrier for H generation (E = 0.32 eV), which makes it highly promising as HER electro-catalyst.
This article was published in the following journal.
Name: Journal of colloid and interface science
Hydrogen is considered as a promising energy source because of its high combustion heat and clean products. Among the various hydrogen evolution methods, electrocatalysis is the most convenient and ef...
In the hydrogen evolution reaction (HER), energy-level matching is a prerequisite for excellent electrocatalytic activity. Conventional strategies such as chemical doping and the incorporation of defe...
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To determine the effectiveness of combining different concentrations of hydrogen peroxide and carbamide used during tooth bleaching.
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This study suggested that hydrogen has a potential as an effective and safe therapeutic agent on cGVHD.
The facilitation of a chemical reaction by material (catalyst) that is not consumed by the reaction.
The interdisciplinary science that studies evolutionary biology, including the origin and evolution of the major elements required for life, their processing in the interstellar medium and in protostellar systems. This field also includes the study of chemical evolution and the subsequent interactions between evolving biota and planetary evolution as well as the field of biology that deals with the study of extraterrestrial life.
An oxidoreductase that catalyzes the reaction between superoxide anions and hydrogen to yield molecular oxygen and hydrogen peroxide. The enzyme protects the cell against dangerous levels of superoxide. EC 18.104.22.168.
Evolution at the molecular level of DNA sequences and proteins. (Rieger et al., Glossary of Genetics: Classical and Molecular, 5th ed)
Diagnosed when there are specific deficits in an individual’s ability to perceive or process information efficiently and accurately. This disorder first manifests during the years of formal schooling and is characterized by persistent and impairing difficulties with learning foundational academic skills in reading, writing, and/or math. The individual’s performance of the affected academic skills is well below average for age, or acceptable performance levels are achieved only with extraordinary effort. Specific learning disorder may occur in individuals identified as intellectually gifted and manifest only when the learning demands or assessment procedures (e.g., timed tests) pose barriers that cannot be overcome by their innate intelligence and compensatory strategies. For all individuals, specific learning disorder can produce lifelong impairments in activities dependent on the skills, including occupational performance. (from DSM-V)