First-principles molecular dynamics simulation study on Ti4+ ion in aqueous sulfuric acid
Yoong-Kee Choe,
Eiji Tsuchida,
Kazuya Tokuda,
Jun Otsuka,
Yoshihiro Saito,
Atsunobu Masuno,
Hiroyuki Inoue
Affiliations
Yoong-Kee Choe
Research Center for Computational Design of Advanced Functional Materials, National Institute of Advanced Industrial Science and Technology, Central-2, Umezono 1-1-1, Tsukuba 305-8564, Japan
Eiji Tsuchida
Research Center for Computational Design of Advanced Functional Materials, National Institute of Advanced Industrial Science and Technology, Central-2, Umezono 1-1-1, Tsukuba 305-8564, Japan
Kazuya Tokuda
Analysis Technology Research Center, Sumitomo Electric Industries, Ltd., 1-1-1, Koyakita, Itami, Hyogo 664-0016, Japan
Jun Otsuka
Analysis Technology Research Center, Sumitomo Electric Industries, Ltd., 1-1-1, Koyakita, Itami, Hyogo 664-0016, Japan
Yoshihiro Saito
Analysis Technology Research Center, Sumitomo Electric Industries, Ltd., 1-1-1, Koyakita, Itami, Hyogo 664-0016, Japan
Atsunobu Masuno
Graduate School of Science and Technology, Hirosaki University, Aomori 036-8561, Japan
Hiroyuki Inoue
Institute of Industrial Science, The University of Tokyo, 4-6-1 Komaba, Meguro-Ku, Tokyo 153-8505, Japan
A first-principles molecular dynamics simulation study was carried out to investigate the structural features of Ti4+ in aqueous sulfuric acid. Ti4+ forms several stoichiometric compounds in aqueous sulfuric acid, the identity and structural information details of which have been the subject of numerous studies. Three stoichiometric compounds of Ti4+ in aqueous sulfuric acid were found in the simulations, namely, [Ti=O(OH)2(H2O)3], [Ti(OH)2(H2O)2SO4], and [Ti2O2(H2O)5(OH)2SO4]. The results indicated that HSO4− formed a complex with the Ti ion by releasing its proton, which implies that such a coordination increases the proton concentration in the solution. The multinuclear complex was formed in our simulation conditions (concentration: 1M Ti4+ and temperature: 353 K); the result supports the interpretation of a previous experimental study.
