Screening of transition metal doped copper clusters for CO2 activation,Physical Chemistry Chemical Physics

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Screening of transition metal doped copper clusters for CO2 activation
Physical Chemistry Chemical Physics ( IF 2.9 ) Pub Date : 2021-09-22 , DOI: 10.1039/d1cp02220b
Máté Szalay ₁ , Dániel Buzsáki ₁ , Júlia Barabás ₁ , Endre Faragó ₁ , Ewald Janssens ₂ , László Nyulászi _{1,

3} , Tibor Höltzl _{1,

3,

4}

Affiliation

Activation of CO₂ is the first step towards its reduction to more useful chemicals. Here we systematically investigate the CO₂ activation mechanism on Cu₃X (X is a first-row transition metal atom) using density functional theory computations. The CO₂ adsorption energies and the activation mechanisms depend strongly on the selected dopant. The dopant electronegativity, the HOMO–LUMO gap and the overlap of the frontier molecular orbitals control the CO₂ dissociation efficiency. Our calculations reveal that early transition metal-doped (Sc, Ti, V) clusters exhibit a high CO₂ adsorption energy, a low activation barrier for its dissociation, and a facile regeneration of the clusters. Thus, early transition metal-doped copper clusters, particularly Cu₃Sc, may be efficient catalysts for the carbon capture and utilization process.

中文翻译：

筛选用于 CO2 活化的过渡金属掺杂铜簇

CO _{2 的}活化是将其还原为更有用的化学品的第一步。在这里，我们使用密度泛函理论计算系统地研究了Cu ₃ X（X 是第一行过渡金属原子）上的 CO ₂活化机制。CO ₂吸附能和活化机制在很大程度上取决于所选的掺杂剂。掺杂剂电负性、HOMO-LUMO 间隙和前沿分子轨道的重叠控制着 CO _{2 的}解离效率。我们的计算表明，早期掺杂过渡金属的 (Sc, Ti, V) 簇表现出高 CO ₂吸附能，其解离的低活化势垒，以及簇的容易再生。因此，早期的过渡金属掺杂的铜簇，特别是Cu ₃ Sc，可能是碳捕获和利用过程的有效催化剂。

更新日期：2021-09-22

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