Activated edge of single layered TiO2 nanoribbons through transition metal doping and strain approaches for hydrogen production
Activated edge of single layered TiO2 nanoribbons through transition metal doping and strain approaches for hydrogen production
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DOI：
10.1016/j.apsusc.2021.148947
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发表时间：
2021-01-22
影响因子：
6.7
通讯作者：
Zhou, Wei
中科院分区：
文献类型：
--
作者：
Bo, Tingting;Yuan, Jian;Zhou, Wei
采用三维过渡金属掺杂和单轴应变的方法研究了单层二氧化钛纳米带的可调谐电子结构和析氢反应能力。令人惊讶的是，铬掺杂可以有效地激活纳米带中的表面和内部氧原子来产生氢气。其吸氢自由能降至0.1 eV，与金属铂的吸氢自由能相近。内氧与氢的结合能力与其p(y+2)带中心能级有关。此外，还提出了修正的吸氢能力与带中心能级的关系，以了解应变工程的机理。这些见解为在氧化物纳米材料中实现高产氢活性提供了一种潜在的方法。
The tunable electronic structures and hydrogen evolution reaction ability of single-layered TiO2 nanoribbons were investigated with 3d transition-metal doping and uniaxial strain. Surprisingly, both surface and inner oxygen atoms in nanoribbon can be effectively activated by Cr doping for hydrogen production. Its hydrogen adsorption free energy was reduced to 0.1 eV, much close to that of Pt metal. The binding capacity of inner oxygen with adsorbed hydrogen was related to its p(y+2 )band center level. Moreover, the dependence of amendatory hydrogen adsorption ability on the band center level was also proposed to understand the mechanism of strain engineering. These insights provide a potential approach for achieving high hydrogen production activity in oxide nanomaterials.