Enhanced catalytic activity of i-MXenes for CO2 reduction reaction by ordered metal atomic vacancies: A DFT study

IF 5.7 2区材料科学 Q2 CHEMISTRY, PHYSICAL

Surfaces and Interfaces Pub Date : 2024-11-28 DOI:10.1016/j.surfin.2024.105535

Huichun Xue, Yitong Chen, Lin Zhu, An Du

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Abstract

Developing efficient catalysts to convert CO₂ into value-added products is important for mitigating the greenhouse effect and energy shortage. MXene materials are regarded as promising catalysts owing to their unique two-dimensional structure and superior conductivity. Recently, several i-MXenes (M_1.33C(OH)₂, M = V, Mo, W) with ordered metal vacancies have been synthesized. Their performance in catalyzing CO₂RR is also highly anticipated. Using density functional theory calculations, we systematically investigate the catalytic performances of −OH-terminated i-MXenes. V_1.33C(OH)₂, Mo_1.33C(OH)₂, and W_1.33C(OH)₂ are predicted to have low limiting potentials of −0.32, −0.39, and −0.15 V, respectively. Among these materials, W_1.33C(OH)₂ is considered as a promising catalyst, with not only high catalytic activity but also high selectivity. Compared with traditional MXenes (M₂C(OH)₂), the increased catalytic activity is attributed to the strong O−H bond produced by metal vacancies, which prevents H from detaching from O to form low-energy species with intermediates.

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有序金属原子空位增强i-MXenes对CO2还原反应的催化活性：DFT研究

开发将二氧化碳转化为增值产品的高效催化剂对于缓解温室效应和能源短缺非常重要。MXene材料由于其独特的二维结构和优异的导电性，被认为是一种很有前途的催化剂。最近合成了几种具有有序金属空位的i-MXenes （M1.33C(OH)2, M = V, Mo， W）。它们在催化CO2RR方面的表现也备受期待。利用密度泛函理论计算，我们系统地研究了−oh端部i-MXenes的催化性能。预测V1.33C(OH)2、Mo1.33C(OH)2和W1.33C(OH)2的极限电位分别为- 0.32、- 0.39和- 0.15 V。其中，W1.33C(OH)2不仅具有较高的催化活性，而且具有较高的选择性，被认为是一种很有前途的催化剂。与传统的MXenes （M2C(OH)2）相比，催化活性的提高是由于金属空位产生的强O−H键阻止了H与O分离形成低能的中间体。

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来源期刊

Surfaces and Interfaces Chemistry-General Chemistry

CiteScore

8.50

自引率

6.50%

发文量

753

审稿时长

35 days

期刊介绍： The aim of the journal is to provide a respectful outlet for ''sound science'' papers in all research areas on surfaces and interfaces. We define sound science papers as papers that describe new and well-executed research, but that do not necessarily provide brand new insights or are merely a description of research results. Surfaces and Interfaces publishes research papers in all fields of surface science which may not always find the right home on first submission to our Elsevier sister journals (Applied Surface, Surface and Coatings Technology, Thin Solid Films)