TY - JOUR
T1 - A model study of hydrothermal reactions of trigonal dipyramidal Zn5 cluster with two water molecules
AU - Ogata, Koji
AU - Hatakeyama, Makoto
AU - Jin, Fangming
AU - Zeng, Xu
AU - Wang, Yuanqing
AU - Fujii, Katsushi
AU - Nakamura, Shinichiro
PY - 2015/10/15
Y1 - 2015/10/15
N2 - This paper explores the potentials of a systematic and exhaustive approach for searching intermediate states in the reactions between Zn and H2O. A system consisting of five Zn atoms (Zn5) forming a trigonal dipyramidal structure and fragments decomposed from two H2O to {H2O, OH-, O2- and H+}, were used. All the possible conformations consisting of Zn5 and fragments complex, 859 initial structures in total, were generated and optimized using quantum chemistry calculations. The optimized structure with the lowest energy was used as the initial structure for quantum MD simulation to generate the various conformations, and 600 snapshots including the initial structure were extracted and optimized using quantum chemistry. The sorting of energies revealed that Zn-H formation stabilized the Zn5 clusters and the water fragments. Thus, the intermediate states in the Zn and H2O reactions could be rationally detected. The current approach is not limited to special cases and can be used for a variety of reactions, in particular, for reactions between metal clusters and water molecules.
AB - This paper explores the potentials of a systematic and exhaustive approach for searching intermediate states in the reactions between Zn and H2O. A system consisting of five Zn atoms (Zn5) forming a trigonal dipyramidal structure and fragments decomposed from two H2O to {H2O, OH-, O2- and H+}, were used. All the possible conformations consisting of Zn5 and fragments complex, 859 initial structures in total, were generated and optimized using quantum chemistry calculations. The optimized structure with the lowest energy was used as the initial structure for quantum MD simulation to generate the various conformations, and 600 snapshots including the initial structure were extracted and optimized using quantum chemistry. The sorting of energies revealed that Zn-H formation stabilized the Zn5 clusters and the water fragments. Thus, the intermediate states in the Zn and H2O reactions could be rationally detected. The current approach is not limited to special cases and can be used for a variety of reactions, in particular, for reactions between metal clusters and water molecules.
KW - Exhaustive search
KW - Hydrothermal reaction
KW - Systematic search
KW - Water decomposition
KW - Zn cluster
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U2 - 10.1016/j.comptc.2015.07.029
DO - 10.1016/j.comptc.2015.07.029
M3 - Article
AN - SCOPUS:84941309554
VL - 1070
SP - 126
EP - 131
JO - Computational and Theoretical Chemistry
JF - Computational and Theoretical Chemistry
SN - 2210-271X
ER -