A Novel Spherical Boron Phosphide as a High-Efficiency Overall Water Splitting Catalyst: A Density Functional Theory Study

Abstract: We built a novel boron phosphide isomer with spherical structure firstly. This boron phosphide isomer is a highly symmetrical perfect dodecahedron composed of 8 boron atoms and 12 phosphorus atoms, in which each five-membered ring containing two boron atoms and three phosphorus atoms. We also investigated its structural characterizations including characteristic peaks and their corresponding vibration modes by simulating the IR, Raman and NMR spectrum. It is found that the novel boron phosphide isomer has a high activity for water molecule splitting. This unique B–P bridge structure can adsorb one water molecule and break its strong O–H chemical bond. The whole reaction of overall water splitting consists of five transition states and four intermediates, and the breaking of O–H bond with the activation energy of 2.92 eV is the rate-controlling step. The B₈P₁₂ molecular holds the stable spherical structure during the whole water splitting process. Graphic Abstract: [Figure not available: see fulltext.].