Ab initio molecular dynamics of H₂ dissociative adsorption on graphene surfaces

DOI10.3970/CMES.2011.077.113zbMATH Open1356.82035OpenAlexW2227515192MaRDI QIDQ2964531FDOQ2964531

Authors: Kentaro Doi, Ikumi Onishi, Satoyuki Kawano 

Publication date: 27 February 2017

Full work available at URL: http://www.techscience.com/doi/10.3970/cmes.2011.077.113.html

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zbMATH Keywords

ab initio MDdissociative adsorptiongrapehenehydrogene storage

Mathematics Subject Classification ID

Statistical mechanics of nanostructures and nanoparticles (82D80)

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• Advances in computational studies of energy materials
• DSMC simulation of two-step dissociation-recombination of hydrogen on tantalum surface
• HYDROGEN BONDING IN DIAMOND: A COMPUTATIONAL STUDY
• Mathematical modeling and simulations on massive hydrogen yield using functionalized nanomaterials
• Самосогласованный расчет основного состояния водородоподобного атома углерода в решетке графена

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