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Descriptors to Predict Dye‐Sensitized Semiconductor Based Photocatalyst for Hydrogen Evolution Reaction
Author(s) -
Sappati Subrahmanyam,
George Leena,
Swamy Vincent Paul,
Devi R. Nandini,
Ghosh Prasenjit
Publication year - 2019
Publication title -
chemcatchem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.497
H-Index - 106
eISSN - 1867-3899
pISSN - 1867-3880
DOI - 10.1002/cctc.201901924
Subject(s) - photocatalysis , density functional theory , rational design , semiconductor , catalysis , hydrogen , hydrogen production , throughput , water splitting , materials science , nanotechnology , computational chemistry , computer science , chemistry , optoelectronics , organic chemistry , telecommunications , wireless
Abstract Discovering efficient photocatalysts for hydrogen production from water splitting is highly desirable. Computational studies can help in rational designing of such catalysts through high throughput screening of materials. However, for that purpose one needs to identify descriptors that not only connects material properties with their functionality but are easy and inexpensive to compute. Using a combination of density functional theory based calculations and experiments we show two descriptors, namely, charge injection efficiency and electron hole separation, that can be used for in silico design of new and efficient dye‐sensitized‐semiconductor composites as catalysts for hydrogen evolution reaction.