Reaction probability and kinetics of water splitting on the penta-NiAs2 monolayer from an ab initio molecular dynamics investigation

文献情報

出版日 2020-07-21

DOI 10.1039/D0CP02418J

インパクトファクター 3.676

著者

Viet Q Bui, Hung M. Le

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要旨

The reaction probability and kinetics of the water splitting process on the penta-NiAs2 monolayer are studied using ab initio molecular dynamics simulations. A total of 100 trajectories are investigated, in which a H2O molecule is set to strike the surface with a translational energy of 1 eV or 2 eV. The results show that the NiAs2 monolayer is an excellent candidate for the activation of water splitting with a reaction probability of 94% for both energy levels. Interestingly, the kinetics of two O–H dissociation stages varies greatly with respect to the inletting translational energy. Interpreting the reaction data for the 1 eV case, we conclude that O–H1 and O–H2 dissociations are first-order processes. However, such dissociation steps become pseudo-zeroth order in the 2 eV case. At the time of the dissociation, the force acting on atoms and the principal component analysis suggest that the two OH breaking stages behave like harmonic springs until reaching the dissociation.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

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