Recent advances in computational photocatalysis: A review

Abstract

Photocatalysis has been extensively developed in recent years. Along with the development of computational software and hardware technology, the idea of designing a novel material (such as photocatalytic materials) starting from computation/modelling methods is growing increasingly popular. The combination of computational methods and material design is known as material simulation. The most difficult task in material simulation is to solve the Schr€ odinger equation. Aiming to overcome this problem, a large variety of approaches have been implemented and a fundamental package has been developed, namely DFT. Based on the simulated results, the most of typical parameters in photocatalysis such as band gap, optical property, recombination of photogenerated charge carriers, as well as adsorption and its mechanism can be investigated and estimated. Moreover, other computation methods relevant to photocatalysis were also herein introduced, primarily including irradiation modelling (using RTE) in a photoreactor, mass transfer, photocatalytic reaction kinetics, and the evaluation of photocatalytic activity. Computation methods applied to photocatalysis using various fundamental and equations are reviewed with an emphasis on materials simulation using DFT.

Photocatalytic Reforming for Hydrogen Evolution: A Review

“…Applications of this advanced technology have been implemented in various areas, such as water/air purification, water splitting, chemical conversions, disinfection, reduction of CO 2 and N 2 fixation, etc. [3][4][5][6]. Hydrogen can be evolved through either photocatalytic water splitting or reforming [7,8].…”

Steering Hollow Multishelled Structures in Photocatalysis: Optimizing Surface and Mass Transport

“…Mass transfer is the final step of photocatalytic reactions, and it cannot be ignored when facing commercially viable photocatalytic applications. [ 100 ] Although the primary focus of photocatalysis is based on managing photon absorption and charge separation, mass transfer could influence the overall performance because of hampered reactant adsorption and production desorption. [ 101 ] In photocatalytic reactions, mass transfer in diverse forms mainly including: i) target molecules and intermediates adsorbing on the surface and inner pores of photocatalysts; ii) gases dissolving and transferring to the surface and inner pores of photocatalysts; iii) products or photo‐generated oxidative species desorbing from the surface of photocatalysts.…”

Self‐templated Constructing of Heterophase Junction into Hierarchical Porous Structure of Semiconductors for Promoting Photogenerated Charge Separation

“…[1][2][3][4] In case of a semiconductor photocatalyst, its photocatalytic efficiency is principally determined by the efficiency of the light harvesting, the photogenerated hole-electron separation, and the surface catalytic reaction. [5][6][7] Particularly, photogenerated charge separation is the key and bottleneck among three basic steps. To date, various adequate strategies have been explored for facilitating spatial charge separation of semiconductor-based photocatalysts like heterojunctions, [8][9][10][11][12] especially for heterophase junctions [13][14][15] have been recognized as an effective and common approach.…”

“…As a clean and efficient technology, photocatalysis plays an more and more active role in the production of solar fuels and removing of environmental pollutants . In case of a semiconductor photocatalyst, its photocatalytic efficiency is principally determined by the efficiency of the light harvesting, the photogenerated hole‐electron separation, and the surface catalytic reaction . Particularly, photogenerated charge separation is the key and bottleneck among three basic steps.…”