… of 2D electro/photocatalysts, [ 6, 28-30 ] in this review we focus on how to combine …
computational and experimental methods to investigate 2D materials related to electro/photocatalytic …

… related to 2D photocatalyst development and … 2D photocatalyst synthesis and the importance
of computational studies for the fundamental understanding of 2D photocatalyst electronic …

… photocatalytic … photocatalysts for nitrogen reduction have shown low Faraday efficiency,
hampered by hydrogen evolution. This work delves into recent strides in electro/photo-catalytic …

… In this review, we focus on first principles calculations of … various aspects of a photocatalytic
cycle: light absorption, … solar cells, and a joint experimental-theoretical review recently …

… structural methods and the density functional theory (DFT) calculations to … the electronic
structure, visible light and the photocatalytic activity of TiO 2 . The purpose of the computational …

… CO 2 to CO is the photocatalytic route. To know the details of … from both computational and
experimental approaches, of the … The combination of experimental and computational studies …

… outstanding photocatalytic activity. By allying such computational and experimental methods…
surface area rather than to any electronic advantage at the heterojunction level.5 Hence, an …

… and experimental work on MXenes in the fields of electro- and photocatalytic energy …
Although theoretical calculations predict that MXenes can be promising efficient catalysts for …

… literature on ML-based electro/photocatalyst design, discovery, … of ML methods for
electro/photocatalyst design, allowing … acquired from experimental measurements or computation; …

… optical, electronic, piezoelectric and photocatalytic properties.1-4 … photocatalytic activity of
ZnO in the presence of La as dopant, we perform density functional theory (DFT) calculations …