Regulating Charge Transfer of Lattice Oxygen in Single-Atom-Doped Titania for Hydrogen Evolution.,Angewandte Chemie International Edition

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Regulating Charge Transfer of Lattice Oxygen in Single-Atom-Doped Titania for Hydrogen Evolution.
Angewandte Chemie International Edition ( IF 16.1 ) Pub Date : 2020-04-15 , DOI: 10.1002/anie.202004510
Ding Yi _{1,

2} , Fei Lu ₂ , Fengchu Zhang ₂ , Shoujie Liu ₃ , Bo Zhou ₃ , Denglei Gao ₂ , Xi Wang ₂ , Jiannian Yao _{1,

3}

Affiliation

Single‐atom catalysts have attracted much attention. Reported herein is that regulating charge transfer of lattice oxygen atoms in serial single‐atom‐doped titania enables tunable hydrogen evolution reaction (HER) activity. First‐principles calculations disclose that the activity of lattice oxygen for the HER can be regularly promoted by substituting its nearest metal atom, and doping‐induced charge transfer plays an essential role. Besides, the realm of the charge transfer of the active site can be enlarged to the second nearest atom by creating oxygen vacancies, resulting in further optimization for the HER. Various single‐atom‐doped titania nanosheets were fabricated to validate the proposed model. Taking advantage of the localized charge transfer to the lattice atom is demonstrated to be feasible for realizing precise regulation of the electronic structures and thus catalytic activity of the nanosheets.

中文翻译：

调节单原子掺杂二氧化钛中晶格氧的电荷转移，以释放氢。

单原子催化剂引起了广泛的关注。本文报道的是，调节连续单原子掺杂二氧化钛中晶格氧原子的电荷转移可实现可调节的析氢反应（HER）活性。第一性原理计算表明，可通过取代最近的金属原子来定期促进HER的晶格氧活性，而掺杂诱导的电荷转移起着至关重要的作用。此外，可以通过产生氧空位将活性位点的电荷转移范围扩大到第二近的原子，从而进一步优化了HER。制作了各种单原子掺杂的二氧化钛纳米片，以验证所提出的模型。

更新日期：2020-04-15

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