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


Thi H. Ho, Hieu C. Dong, Viet Q Bui, Yoshiyuki Kawazoef, Hung M. Le

Source title: 
Physical Chemistry Chemical Physics, 22(32): 18149-18154, 2020 (ISI)
Academic year of acceptance: 

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.