LNS-TiO2 nanosheets supported with transition metal single atoms for water splitting: First-principles screening
LNS-TiO2 nanosheets supported with transition metal single atoms for water splitting: First-principles screening
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DOI：
10.1016/j.ijhydene.2024.01.223
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发表时间：
2024-03
影响因子：
7.2
通讯作者：
Ruowen Zhang;Tingting Bo;Ruixin Xu;Nan Mu;Yu-Di Hu;Yanyu Liu;Wei Zhou
中科院分区：
文献类型：
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作者：
Ruowen Zhang;Tingting Bo;Ruixin Xu;Nan Mu;Yu-Di Hu;Yanyu Liu;Wei Zhou
由于其环境友好和可持续的属性，利用水分解的二氧化碳已经获得了极大的关注。在这项研究中，采用密度泛函理论锚16过渡金属到原始LNS-TiO 2纳米片。结果表明，Cr@TiO2、Co@TiO2、Zn@TiO2和Nb@TiO2具有优异的析氢反应活性，超过了Pt催化剂。此外，d带中心公式的修正使得HER活性的预测成为可能。在上述候选者中，Co @ TiO 2作为析氧反应（OER）催化剂显示出有前途的潜力，同时还显示出高载流子迁移率和更大的光电流。本文的理论研究结果将为LNS-TiO 2光催化剂的设计提供指导，并有助于对水裂解领域的进一步认识。
The utilization of photocatalysis for water splitting has garnered significant attention due to its environmentally friendly and sustainable attributes. In this study, density functional theory was employed to anchor 16 transition metals onto pristine LNS-TiO2nanosheets. The findings indicated that Cr@TiO2, Co@TiO2, Zn@TiO2, and Nb@TiO2exhibit exceptional hydrogen evolution reaction (HER) activity, surpassing that of Pt catalysts. Additionally, the modification of thed-band center formula enables the prediction of HER activity. Among the aforementioned candidates, Co@TiO2demonstrates promising potential as an oxygen evolution reaction (OER) catalyst, while also displaying high carrier mobilities and greater photocurrent. Our theoretical research results will provide guidance for the design of LNS-TiO2photocatalysts and contribute to the further understanding of the field of water splitting.