从第一性原理设计CO2还原光催化剂

2018 IEEE 18th International Conference on Nanotechnology (IEEE-NANO) Pub Date : 2018-07-01 DOI:10.1109/NANO.2018.8626340

M. Nolan, S. Rhatigan, W. Daly, Marco Fronzi

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引用次数: 0

摘要

本文用密度泛函理论模拟了由$\text{TiO}_{2}$金红石和由$\text{Bi}_{2}\mathrm{O}_{3}、\ \text{Cr}_{2}\mathrm{O}_{3}$和$\text{ZrO}_{2}$纳米团簇修饰的新型异质结构。这些异质结构可以吸附和活化CO2;其特点是吸附能强，CO2分子弯曲，分子中C-O距离延长。

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Design of Photocatalysts for CO2 Reduction from First Principles

We present density functional theory simulations of novel heterostructures composed of $\text{TiO}_{2}$ rutile and anatase modified with nanoclusters of $\text{Bi}_{2}\mathrm{O}_{3}, \ \text{Cr}_{2}\mathrm{O}_{3}$ and $\text{ZrO}_{2}$. These heterostructures are shown to adsorb and activate CO2; this is characterised by strong adsorption energies, a bending of the CO2 molecule and elongation of C-O distances in the molecule.

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2018 IEEE 18th International Conference on Nanotechnology (IEEE-NANO)

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