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首页> 外文期刊>Catalysis science & technology >Rationally designed 2D/2DSiC/g-C3N4 photocatalysts for hydrogen production
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Rationally designed 2D/2DSiC/g-C3N4 photocatalysts for hydrogen production

机译：合理设计2 d / 2 dsic / g-C3N4催化剂氢生产

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摘要

Visible-light driven photocatalytic hydrogen production from water is a hotspot in renewable energy. Recent experiments have proved that 2D/2D SiC/g-C3N4 heterojunctions exhibit greatly improved photocatalytic activities; still lacking is a fundamental understanding of the complex mechanism as well as rationally designed schemes for highly-effective SiC/g-C3N4 photocatalysts. Using state-of-the-art hybrid density functional theory, we uncover as many as 7 advantageous factors in SiC/g-C3N4 layered photocatalysts: (1) severe bending of g-C3N4, (2) formation of type-II heterojunctions, (3) ideal bandgap widths around 2.0 eV, (4) intimate interface contact and strong interfacial interactions, (5) considerable built-in electric field, (6) suitable band edge positions, and (7) near-zero Gibbs free-energy (Delta G(H*)). This theoretical work not only offers a comprehensive insight into the enhanced photocatalytic mechanism for 2D/2D SiC/g-C3N4 heterojunctions, but also provides rational strategies for designing highly-effective SiC/g-C3N4 photocatalysts in producing hydrogen.
机译：可见光的光催化氢生产从水是可再生的热点能量。SiC / g-C3N4大大垂直展览提高光催化活动;是一个基本的理解复杂的吗机制以及合理的设计方案渍SiC / g-C3N4催化剂。使用最先进的混合密度泛函理论,我们发现多达7有利因素SiC / g-C3N4分层催化剂:(1)g-C3N4严重弯曲,(2)的形成ⅱ型垂直,(3)理想的能带宽度约2.0 eV,(4)亲密接触和接口强大的界面交互,(5)可观内建电场,(6)合适的带边沿位置,(7)接近于零的吉布斯自由能(δG (H *))。提供了一个全面深入的提高光催化机制2 d / 2 d SiC / g-C3N4垂直,但也提供了理性的高效的设计策略SiC / g-C3N4催化剂生产氢。

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