原子与分子物理学报2026，Vol.43Issue(6)：69-82,14.DOI:10.19855/j.1000-0364.2026.062003
二核钛氧簇Ti2O4+/-离子裂解水脱氢的机理研究
Study on the reaction mechanisms of H2 generation by titanium oxide ions Ti2O4+/-reacting with H2O
摘要
Abstract
The reaction mechanisms of H2 generation by titanium oxide ions Ti2O4+/-reacting with H2O are stud-ied by DFT calculations.The results show that the ground-state structures of Ti2O4+and Ti2O4-are similar,both featuring two terminal oxygens symmetrically attached in a trans-manner to the two Ti atoms in the Ti2O2 four-membered ring plane.For the ground state structure of Ti2O4-,the unpaired electron is localized on one of the Ti atoms;whereas in Ti2O4+,the unpaired electron resides on a terminal oxygen,forming an elongated radical-containing(Ti-O·)bond.The reaction mechanisms of Ti2O4+/-in cleaving water for dehydrogenation were in-vestigated by calculating the reaction potential energy surfaces,considering various possible pathways for the acti-vation and dissociation of H2O molecules on Ti2O4+/-.The results indicate that the anionic and cationic Ti2O4+/-share similar process of H2 generation via splitting water:H2O molecules are firstly dissociated on Ti2O4+/-form-ing-OH groups;Ti-H and Ti-OOH groups are then formed by intra-molecular hydrogen transfer;H2 is pro-duced via the interaction of these two groups and finally desorbed.关键词
钛氧簇/密度泛函理论/水裂解Key words
Titanium oxide cluster/Density functional theory/Water splitting分类
化学化工引用本文复制引用
夏婵娟,林淑娟,关力畅,王彬..二核钛氧簇Ti2O4+/-离子裂解水脱氢的机理研究[J].原子与分子物理学报,2026,43(6):69-82,14.基金项目
湖南省教育厅科研项目(24C0669,24B0954) （24C0669,24B0954）
国家自然科学基金(21301030) （21301030）
