PtTe₂/Sb₂S₃ Nanoscale Heterostructures for the Photocatalytic Direct Z-Scheme with High Solar-to-Hydrogen Efficiency: A Theoretical Investigation

Abstract

We find that the PtTe 2 /Sb 2 S 3 nanoscale heterostructure can drive the direct Z-schemes with high solar-tohydrogen efficiency (STHE), although the band alignments of the PtTe 2 and Sb 2 S 3 monolayers turn out not to meet the redox potential conditions for the photocatalytic hydrogen evolution reaction (HER) and oxygen evolution reaction (OER), according to the band edges projected on each monolayer of the heterostructure and the built-in electric fields. The results indicate that the maximum STHE of the PtTe 2 /Sb 2 S 3 nanoscale heterostructure can reach 28.82% and reveal that the compressive strain can remarkably decrease the STHE, although the tensile ones have no insignificant influence. Therefore, the compressive strains should be avoided in experimental preparations to achieve higher STHE. The thermodynamic feasibilities of HER and OER are confirmed by the Gibbs free energies in the reactions. Based on the preferable adsorbed sites for the intermediate products by screening calculations, the maximum G H * for HERs is 1.396 eV and those for the rate-determining steps of OERs can be reduced to 2.089 eV by the dual-site process. All findings indicate that the present PtTe 2 /Sb 2 S 3 nanoscale heterostructure is a promising candidate for driving overall water splitting for hydrogen generation.

Enhancing phonon thermal transport in 2H-CrX2 (X = S and Se) monolayers through robust bonding interactions

“…The crystal orbital Hamilton population (COHP) is adopted to analyze the chemical bonding properties of 2H-CrX 2 (X = S and Se) monolayers in detail 64–66 with the help of the local orbital basis suite toward electronic-structure reconstruction (LOBSTER) software. 67 Furthermore, the integrated crystal orbital Hamilton population (ICOHP) value is also introduced, which is obtained as the negative integral of the ‘‘COHP’’ curve across the entire energy range .…”

Strategies to Enhance Interfacial Spatial Charge Separation for High‐Efficiency Photocatalytic Overall Water‐Splitting: A Review

“…As the electrons and holes migrate to the surface, recombination may occur in bulk, and only a portion of the pairs that reach the redox-active sites are used in oxygen and hydrogen evolution reactions. [60,61] To reduce charge recombination, various approaches can be employed, such as creating hetero/homojunctions, [100][101][102][103][104][105] using cocatalysts for OER and HER, [51,106,107] using sound fields in photocatalytic reactions (sonophotocatalysis) [108,109] and doping the semiconductor with metals or nonmetals. [110][111][112] The various charge-separation mechanisms are discussed later.…”

Co3O4 Nanosheet/g-C3N4 Hybrid Photocatalysts for Promoted H2 Evolution

“…The consumption of energy increases gradually with the development of technology. , It is necessary to find a green and renewable energy to relieve the growing demand of the nearly exhausted fossil energy . H 2 has a very extensive development potential in the new energy resource field for its environmental friendliness, wide resources, good thermal conductivity, high calorific value, light weight, convenience for transport, etc. , Since Fujishima and Honda developed photocatalytic water splitting using TiO 2 as a photocatalyst in 1972, photocatalytic H 2 evolution has become one of the most attractive methods in the field of green energy research. , …”

“…Co 3 O 4 is not appropriate to be used alone for H 2 evolution by water splitting because its conduction band potential is higher than the potential of the hydrogen reduction reaction. It is well known that constructing heterojunctions is an effective way for the improved photocatalytic performances. − g-C 3 N 4 is a good candidate for the heterojunction construction because of its suitable band energy level. − In this work, S-scheme heterojunction photocatalysts, Co 3 O 4 nanosheet/g-C 3 N 4 hybrids, were prepared by ultrasonic self-assembly combined with calcination and applied in photocatalytic water splitting for H 2 production. The effects of the g-C 3 N 4 content on the photocatalytic performances of Co 3 O 4 nanosheet/g-C 3 N 4 hybrids were studied.…”

“…3 H 2 has a very extensive development potential in the new energy resource field for its environmental friendliness, wide resources, good thermal conductivity, high calorific value, light weight, convenience for transport, etc. 4,5 Since Fujishima and Honda developed photocatalytic water splitting using TiO 2 as a photocatalyst in 1972, photocatalytic H 2 evolution has become one of the most attractive methods in the field of green energy research. 6,7 Using semiconductors as photocatalysts is an effective way for photocatalytic H 2 evolution.…”