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Role of sulfur vacancies in MoS2 monolayers in stabilizing Co atoms for efficient CO oxidation
RSC Advances ( IF 3.9 ) Pub Date : 2022-11-04 , DOI: 10.1039/d2ra06261e Manman Li 1 , Tianchun Li 1 , Yu Jing 1
RSC Advances ( IF 3.9 ) Pub Date : 2022-11-04 , DOI: 10.1039/d2ra06261e Manman Li 1 , Tianchun Li 1 , Yu Jing 1
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By performing first-principles calculations, a MoS2 monolayer with a Co atom doped at the sulfur defect (Co-SMoS2) was investigated as a single-atom catalyst (SAC) for CO oxidation. The Co atom is strongly constrained at the S-vacancy site of MoS2 without forming clusters by showing a high diffusion energy barrier, ensuring good stability to catalyze CO oxidation. The CO and O2 adsorption behavior on Co-SMoS2 surface and four reaction pathways, namely, the Eley–Rideal (ER), Langmuir–Hinshelwood (LH), trimolecular Eley–Rideal (TER) as well as the New Eley–Rideal (NER) mechanisms are studied to understand the catalytic activity of Co-SMoS2 for CO oxidation. The CO oxidation is more likely to proceed through the LH mechanism, and the energy barrier for the rate-limiting step is only 0.19 eV, smaller than that of noble metal-based SACs. Additionally, the NER mechanism is also favorable with a low energy barrier of 0.26 eV, indicating that the Co-SMoS2 catalyst can effectively promote CO oxidation at low temperatures. Our investigation demonstrates that the S-vacancy of MoS2 plays an important role in enhancing the stability and catalytic activity of Co atoms and Co-SMoS2 is predicted to be a promising catalyst for CO oxidation.
中文翻译：
MoS2 单层中的硫空位在稳定 Co 原子以实现高效 CO 氧化中的作用
通过执行第一性原理计算，研究了在硫缺陷处掺杂 Co 原子的 MoS 2单层 (Co- S MoS 2 ) 作为用于 CO 氧化的单原子催化剂 (SAC)。Co原子被强烈限制在MoS 2的S-空位上，没有形成团簇，显示出高扩散能垒，确保催化CO氧化的良好稳定性。CO和O 2在Co- S MoS 2表面的吸附行为和四种反应途径，即Eley–Rideal (ER)、Langmuir–Hinshelwood (LH)、三分子Eley–Rideal (TER)以及New Eley–研究 Rideal (NER) 机制以了解 Co- S的催化活性MoS 2用于CO氧化。CO 氧化更有可能通过 LH 机制进行，限速步骤的能垒仅为 0.19 eV，小于贵金属基 SAC。此外，NER 机制也有利于 0.26 eV 的低能垒，表明 Co- S MoS 2催化剂可以在低温下有效促进 CO 氧化。我们的研究表明，MoS 2的S-空位在提高Co原子的稳定性和催化活性方面起着重要作用，Co- S MoS 2有望成为一种很有前途的CO氧化催化剂。
更新日期：2022-11-04
中文翻译：
MoS2 单层中的硫空位在稳定 Co 原子以实现高效 CO 氧化中的作用
通过执行第一性原理计算，研究了在硫缺陷处掺杂 Co 原子的 MoS 2单层 (Co- S MoS 2 ) 作为用于 CO 氧化的单原子催化剂 (SAC)。Co原子被强烈限制在MoS 2的S-空位上，没有形成团簇，显示出高扩散能垒，确保催化CO氧化的良好稳定性。CO和O 2在Co- S MoS 2表面的吸附行为和四种反应途径，即Eley–Rideal (ER)、Langmuir–Hinshelwood (LH)、三分子Eley–Rideal (TER)以及New Eley–研究 Rideal (NER) 机制以了解 Co- S的催化活性MoS 2用于CO氧化。CO 氧化更有可能通过 LH 机制进行，限速步骤的能垒仅为 0.19 eV，小于贵金属基 SAC。此外，NER 机制也有利于 0.26 eV 的低能垒，表明 Co- S MoS 2催化剂可以在低温下有效促进 CO 氧化。我们的研究表明，MoS 2的S-空位在提高Co原子的稳定性和催化活性方面起着重要作用，Co- S MoS 2有望成为一种很有前途的CO氧化催化剂。
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