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首页> 外文期刊>Journal of Materials Chemistry, A. Materials for energy and sustainability >Synergetic role of charge transfer and strain engineering in improving the catalysis of Pd single-atom-thick motifs stabilized on a defect-free MoS2/Ag(Au)(111) heterostructure
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Synergetic role of charge transfer and strain engineering in improving the catalysis of Pd single-atom-thick motifs stabilized on a defect-free MoS2/Ag(Au)(111) heterostructure

机译：电荷转移和应变工程的协同作用在改善Pd单雾厚基序催化作用缺陷MOS2 / Ag（Au）（111）异质结构的催化

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摘要

Developing highly efficient single-atom scale catalysts (SACs) stabilized on an appropriate substrate is of great practical importance due to the high catalytic efficiency and selectivity for many chemical reactions. Here, first-principles calculations are performed to report a synergetic role of charge transfer and strain engineering in significantly improving the stability and catalysis of single-atom-thick (SAT) two-dimensional (2D) Pd motifs on MoS2/Au(Ag)(111) heterostructures. When monolayer defect-free MoS(2)is epitaxially covered on Au(Ag)(111), their lattice mismatch can induce tensile strain on MoS(2)and their contrasting work functions result in charge transfer from the metal substrates to the MoS(2)overlayer. Such a synergetic effect enlarges the binding energy and diffusion barrier of Pd on MoS2, which facilitates the atomic dispersion of the Pd adatoms on MoS2, forming SAT-Pd(N)magic 2D nanomotifs with downward shifted d-orbital states, beneficial for the enhancement of O(2)activation and reduction of CO poisoning. Consequently, the CO oxidation can proceed with low reaction barriers (0.4-0.6 eV) either on one or two atomically dispersed Pd reactive sites, facilitated by adjacent Pd atoms serving as electron donors. The present findings are expected to pave a new avenue toward design of a highly efficient new type of SAC on MoS2-based functional heterostructures.
机译：由于许多化学反应的高催化效率和选择性，在适当的基材上稳定的高效单原子刻度催化剂（SAC）具有很大的实用性。在这里，进行第一原理计算以报告电荷转移和应变工程的协同作用，在显着提高MOS2 / AU（AG）上的单原子厚（SAT）二维（2D）PD基序的稳定性和催化（111）异质结构。当单层缺陷MOS（2）外延覆盖Au（Ag）（111）时，它们的晶格错配可以在MOS（2）上诱导拉伸应变，其对比工作功能导致从金属基板到MOS的电荷转移（ 2）覆盖者。这种协同效果在MOS2上扩大了PD的粘合能量和扩散屏障，这有利于PD adatoms对MOS2的原子分散，形成具有向下移位的D轨道状态的SAT-PD（N）魔术2D纳米，有利于增强o（2）激活和减少CO中毒。因此，共氧化可以在一个或两个原子分散的Pd反应位点上进行低反应屏障（0.4-0.6eV），通过用作电子供体的相邻Pd原子促进。预计现在的研究结果将对MOS2的功能异质结构上的高效新型囊设计铺平了新的途径。

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