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- Kunkel, Christian; Viñes, Francesc; Illas, Francesc
- Journal of physical chemistry 2019 v.123 no.6 pp. 3664-3671
- adsorption; air; carbides; carbon dioxide; carbon sequestration; case studies; density functional theory; desorption; models; molybdenum; oxidation; oxygen; temperature; zirconium
- ... Theoretical studies and experiments have suggested that transition-metal carbides (TMCs) can be useful materials for carbon capture and storage or usage technologies from air sources. However, TMCs are known to become easily oxidized in the presence of molecular oxygen, and their properties jeopardized while being transformed into transition-metal oxycarbides (TMOCs), which can affect the TMCs’ ch ...
- Murray, Vanessa J.; Zhou, Linsen; Xu, Chenbiao; Wang, Yingqi; Guo, Hua; Minton, Timothy K.
- Journal of physical chemistry 2019 v.123 no.6 pp. 3605-3621
- carbon dioxide; energy transfer; graphene; ionization; molecular dynamics; spectrometers; temperature
- ... The dynamics of H₂O, CO₂, and glycine (GLY) colliding with highly oriented pyrolytic graphite (HOPG) have been explored with beam-surface scattering techniques and molecular dynamics (MD) simulations that were carried out using a reactive force field. A supersonic, continuous molecular beam containing H₂O, CO₂, and GLY with incidence translational energies of 38.9, 87.5, and 149.5 kJ mol–¹, respec ...