CdS-金属（Ni，Pd，Pt和Au）界面处的金属间差异：从单原子到亚纳米金属团簇,The Journal of Physical Chemistry C

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CdS-金属（Ni，Pd，Pt和Au）界面处的金属间差异：从单原子到亚纳米金属团簇
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2019-04-02 , DOI: 10.1021/acs.jpcc.9b02319
S. S. Gupta ₁ , M. A. van Huis ₁

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涂在光催化剂表面的金属助催化剂在设计用于光催化氢释放反应的纳米异质结构中形成了至关重要的组成部分。为了检查这些界面处的金属间差异和尺寸效应，我们使用自旋极化密度泛函理论研究了CdS（101̅0）上Ni，Pd，Pt和Au的单原子，13原子和55原子簇沉积。）表面。对于单个金属原子，所有元素的基态配置都位于同一位置。对金属-CdS键和电荷转移的分析显示，镍-镉键复合物导致镍单原子和沉积的镍簇上的电子电荷耗竭，而其他三种金属Pd，Pt则观察到电荷积累和金。为了扩大金属沉积物的尺寸，在广泛的簇有效配位数范围内选择了六种亚纳米簇类型，并通过电荷再分布，结构和粘附能，最高占据分子轨道-最低占据分子轨道（HOMO-LUMO）间隙和肖特基势垒高度来区分它们的界面。尽管所有考虑的簇在气相中都是半导体，但是28个簇中有9个在CdS半导体表面沉积后变成（半）金属。讨论了金属间的差异和共同的趋势。尽管所有考虑的簇在气相中都是半导体，但是28个簇中有9个在CdS半导体表面沉积后变成（半）金属。讨论了金属间的差异和共同的趋势。尽管所有考虑的簇在气相中都是半导体，但是28个簇中有9个在CdS半导体表面沉积后变成（半）金属。讨论了金属间的差异和共同的趋势。

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Intermetallic Differences at CdS–Metal (Ni, Pd, Pt, and Au) Interfaces: From Single-Atom to Subnanometer Metal Clusters

Metal co-catalysts tipped at a photocatalyst surface form a crucial component in the nanoheterostructures designed for the photocatalytic hydrogen evolution reaction. To examine the intermetallic differences and size effects at these interfaces, we use spin-polarized density functional theory to study single-atom, 13-atom, and 55-atom cluster depositions of Ni, Pd, Pt, and Au on the CdS(101̅0) surface. For the single metal atoms, the ground-state configuration was the same site for all of the elements. Analysis of the metal–CdS bonding and of the charge transfers revealed a Ni–Cd bonding complex leading to depletion of electronic charge at the Ni single atom and at deposited Ni clusters, in contrast to charge accumulation observed for the other three metals Pd, Pt, and Au. For scaling up sizes of the metal deposition, six subnanometer cluster types were selected over a wide range of cluster’s effective coordination number, and their interfaces were differentiated by charge redistributions, structure and adhesion energies, highest occupied molecular orbital–lowest occupied molecular orbital (HOMO-LUMO) gaps, and Schottky barrier heights. Although all considered clusters are semiconducting in the gas phase, 9 out of 28 clusters became (semi)metallic after deposition on the CdS semiconductor surface. Intermetallic differences and common trends are discussed.

更新日期：2019-04-02

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