BenPt (n = 6–8) cluster adsorb water molecule splitting to produce H2 based on density functional theory

• Published in: Computational materials science Vol. 233; p. 112692
• Main Authors: Duan, Zhanjiang, Yin, Ming, Shi, Shunping, Jiang, Jing, Diao, Kai, Yao, Chunyu, Tang, Leilei, Chen, Deliang
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 30.01.2024
• Subjects: DOS maps; IRI analysis; Reaction mechanism; Water splitting; Reaction mechanism; Water splitting; DOS maps; IRI analysis
• ISSN: 0927-0256
• DOI: 10.1016/j.commatsci.2023.112692

[Display omitted] •The lowest energy structures of BenPt and BenPt@ H2O (n = 6–8).•BenPt + H2O (n = 6–8) reaction belongs to exothermic reaction.•Desorption of the H2 molecule in product is simple. The study of catalysts for hydrogen production from water splitting is of great significance for solving the global energy crisis. The lowest energy structures of BenPt (n = 6–8) clusters, the lowest energy structures of BenPt@H2O (n = 6–8) complexes and water molecule splitting to produce H2 of BenPt + H2O (n = 6–8) are investigated based on the density functional theory. According to the computed results, BenPt (n = 6–8) clusters have low point group symmetry in their lowest energy structures. The density of states (DOS) map shows strong interactions between water molecules and clusters in BenPt@H2O (n = 6–8) complexes. The predicted mechanism of the BenPt + H2O (n = 6–8) water molecule splitting to produce H2 shows the maximum Be7Pt + H2O reaction energy (-3.565 eV). Interaction region indication (IRI) plots of the reaction product BenPtO@H2 (n = 6–8) show easy desorption of the H2 molecule from Be7PtO@H2.