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- Roy, Juganta K.; Kar, Supratik; Leszczynski, Jerzy
- Journal of physical chemistry 2019 v.123 no.6 pp. 3309-3320
- density functional theory; dyes; electric potential; models; moieties; optical properties; photostability; pyrazines; semiconductors; solar cells; spectral analysis; titanium dioxide
- ... Seven D–A−π–A-based indoline (IND) dyes that were designed via quantitative-structure–property relationship modeling have been comprehensively investigated using computational approaches to evaluate their prospect of application in future dye-sensitized solar cells (DSSCs). An array of optoelectronic properties of the isolated dye and dyes adsorbed on a TiO₂ cluster that simulates the semiconducto ...
- Clatworthy, Edwin B.; Yick, Samuel; Murdock, Adrian T.; Allison, Morgan C.; Bendavid, Avi; Masters, Anthony F.; Maschmeyer, Thomas
- Journal of physical chemistry 2019 v.123 no.6 pp. 3740-3749
- electrons; energy; hydrogen; hydrogen production; irradiation; methanol; mixing; nanoparticles; nitrides; optical properties; photocatalysis; physical chemistry; synergism; titanium; titanium dioxide; ultraviolet radiation
- ... Metal nitrides have potential in energy applications because of their physical and optical properties. Nanoparticle composites of titanium nitride (TiN) and titanium dioxide (TiO₂) were investigated for their photocatalytic hydrogen (H₂) evolution activity via methanol reformation. Physical mixing of the nanoparticulate TiO₂ and TiN was employed to prevent the oxy-nitride formation and particle ag ...