First-Principles Simulations for Morphology and Structural Evolutions of Catalysts in Oxygen Evolution Reaction.
Sign Up to like & getrecommendations! Published in 2019 at "ChemSusChem"
DOI: 10.1002/cssc.201802525
Abstract: Developing a robust catalyst for the oxygen evolution reaction is the major challenge in the field of renewable energy. The difficulty comes from not only the low intrinsic activity, but also the structural uncertainty of… read more here.
Keywords: evolution; oxygen evolution; principles simulations; evolution reaction ... See more keywords
Point defects in MoS 2 : Comparison between first-principles simulations and electron spin resonance experiments
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DOI: 10.1016/j.apsusc.2017.04.249
Abstract: Abstract Several native point defects in MoS2 are theoretically studied, using first-principles simulations. The isotropic g-values of these defects are computed, and compared to recently reported experimental results, obtained from electron spin resonance experiments performed… read more here.
Keywords: principles simulations; point defects; spin resonance; first principles ... See more keywords
Recent progress on first-principles simulations of voltammograms
Sign Up to like & getrecommendations! Published in 2019 at "Current Opinion in Electrochemistry"
DOI: 10.1016/j.coelec.2019.01.005
Abstract: Abstract In this review article, we provide a brief summary of recent models and applications using first-principles methods to simulate cyclic voltammograms and linear sweep voltammograms. Electrochemical processes considered include hydrogen/hydroxyl adsorption, higher order anion… read more here.
Keywords: progress first; principles simulations; electrochemistry; first principles ... See more keywords