Theoretical investigation of loading Ni clusters on the α-Ga2O3 surfaces for photocatalytic hydrogen evolution

Zhang, Jiaxin; Wang, Yidan; Dong, Hao; Zhou, Xin

doi:10.1016/j.jechem.2018.03.007

Cited by 5 publications

(2 citation statements)

References 83 publications

(97 reference statements)

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“…Attaching (NiO) n to the surface not only makes water decomposition become thermodynamically more favorable, but also essentially reduces the overpotential of OER, which were also observed in NiO x adsorbed β‐Ga 2 O 3 system. The following PBE+U calculations revealed that loading Ni n (n=1–4) clusters on α‐Ga 2 O 3 (001) surface is more favorable than that on (012) surface . The introduction of Ni n cluster on α‐Ga 2 O 3 (012) surface could lift the Fermi level up to the CBM, which could be favorable for the occurrence of HER.…”

Section: Loading Optimal Cocatalystsmentioning

confidence: 96%

A Theoretical Perspective on Charge Separation and Transfer in Metal Oxide Photocatalysts for Water Splitting

Zhou

Dong

2019

ChemCatChem

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Semiconductor‐based photocatalytic decomposition of water is one of the most promising techniques to produce clean and renewable energy in the future. Photogenerated charge separation and transfer is considered as one of the crucial steps controlling the conversion efficiency of solar energy in heterogeneous photocatalysis. Many experimental methods have been developed to enhance the efficiency of this process, such as fabricating junction structures, manipulating exposed facets, and loading suitable cocatalysts. Besides a variety of time and spatial resolved spectroscopic techniques, density functional theory calculations have been widely used to explore the photoinduced charge dynamics due to the advances of relevant theory and methodologies along with the improved computer performance. This article reviews recent theoretical researches mainly by means of density functional theory calculations in the charge separation and transportation in metal oxide photocatalytic systems. We introduce some common theoretical and computational methods for investigating physicochemical properties of photocatalytic materials, discuss the charge mobility in bulk and surface of semiconductors, the interfacial charge transfer in junction structures, and the role of cocatalysts in complex photocatalysts, and then evaluate potential research directions for superior photocatalytic systems on the basis of computational investigation and theoretical comprehension of intrinsic properties.

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Section: Loading Optimal Cocatalystsmentioning

confidence: 96%

A Theoretical Perspective on Charge Separation and Transfer in Metal Oxide Photocatalysts for Water Splitting

Zhou

Dong

2019

ChemCatChem

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“…To date, various kinds of semiconductor photocatalysts have been developed for hydrogen generation, including oxides (CeO 2 , WO 3 , Ga 2 O 3 , etc.) [ 7 , 8 , 9 , 10 , 11 , 12 , 13 , 14 , 15 , 16 , 17 ], sulfides (CdS, MoS 2 , ZnS, etc.) [ 18 , 19 , 20 , 21 , 22 , 23 , 24 , 25 , 26 , 27 ], C 3 N 4 [ 28 , 29 , 30 , 31 , 32 , 33 ], etc.…”

Section: Introductionmentioning

confidence: 99%

Recent Progress in Halide Perovskite Nanocrystals for Photocatalytic Hydrogen Evolution

Zhang

Zhou

et al. 2022

Nanomaterials

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Due to its environmental cleanliness and high energy density, hydrogen has been deemed as a promising alternative to traditional fossil fuels. Photocatalytic water-splitting using semiconductor materials is a good prospect for hydrogen production in terms of renewable solar energy utilization. In recent years, halide perovskite nanocrystals (NCs) are emerging as a new class of fascinating nanomaterial for light harvesting and photocatalytic applications. This is due to their appealing optoelectronic properties, such as optimal band gaps, high absorption coefficient, high carrier mobility, long carrier diffusion length, etc. In this review, recent progress in halide perovskite NCs for photocatalytic hydrogen evolution is summarized. Emphasis is given to the current strategies that enhance the photocatalytic hydrogen production performance of halide perovskite NCs. Some scientific challenges and perspectives for halide perovskite photocatalysts are also proposed and discussed. It is anticipated that this review will provide valuable references for the future development of halide perovskite-based photocatalysts used in highly efficient hydrogen evolution.

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Photocatalytic CO2 reduction and hydrogen production over Pt/Zn-embedded β-Ga2O3 nanorods

Yoon

Yang

Park

et al. 2021

Applied Surface Science

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Theoretical investigation of loading Ni clusters on the α-Ga2O3 surfaces for photocatalytic hydrogen evolution

Cited by 5 publications

References 83 publications

A Theoretical Perspective on Charge Separation and Transfer in Metal Oxide Photocatalysts for Water Splitting

A Theoretical Perspective on Charge Separation and Transfer in Metal Oxide Photocatalysts for Water Splitting

Recent Progress in Halide Perovskite Nanocrystals for Photocatalytic Hydrogen Evolution

Photocatalytic CO2 reduction and hydrogen production over Pt/Zn-embedded β-Ga2O3 nanorods

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