Theoretical investigation of defective MXenes as potential electrocatalysts for CO reduction toward C-2 products
文献类型：期刊论文
| 作者 | Qian, Xu; Li, Lei; Li, Yanle; Liu, Zeyu; Tian, Ziqi; Zhan, Cheng; Chen, Liang |
| 刊名 | PHYSICAL CHEMISTRY CHEMICAL PHYSICS
 |
| 出版日期 | 2021 |
| 卷号 | 23期号:21页码:12431-12438 |
| 关键词 | TOTAL-ENERGY CALCULATIONS ELECTROCHEMICAL REDUCTION LIQUID FUEL CU TRANSITION ELECTROREDUCTION CONVERSION MECHANISMS DYNAMICS INSIGHTS |
| 英文摘要 | Electrochemical CO2/CO conversion to valuable chemical products is an attractive strategy for storage of clean energy and control of greenhouse gas emission. Currently, CO2 reduction to CO is relatively mature, whereas the deep reduction and further conversion of CO into multi-carbon products, such as ethylene (C2H4) and ethanol (C2H5OH), are highly challenging. Based on the density functional theory (DFT) calculations, we explored the possibility of CO reduction reaction (CORR), to obtain C-2 products, with defective MXenes in which the defect is created by removing two neighboring oxygen atoms on the surface. Our results revealed that the dual-oxygen vacancy in defective Mo2TiC2O2 (labeled as Mo2TiC2O2-2O(V)) can offer a unique environment that confines and enriches the active *COH species, significantly promoting the reduction process as well as C-C bond coupling. The thermodynamic barrier of the potential-determining step (PDS) for Mo2TiC2O2-2O(V) is 0.32 eV with promising selectivity of C-2 products over the competing hydrogen evolution reaction (HER). This work provides a feasible strategy for designing MXene-based electrocatalysts for highly efficient CO2/CO reduction to C-2 products. |
| 源URL | [http://ir.nimte.ac.cn/handle/174433/21936]  |
| 专题 | 中国科学院宁波材料技术与工程研究所 2021专题_期刊论文 |
| 作者单位 | 1.Tian, ZQ (corresponding author), Chinese Acad Sci, Ningbo Inst Mat Technol & Engn, Ningbo 315201, Zhejiang, Peoples R China. 2.Tian, ZQ 3.Chen, L (corresponding author), Univ Chinese Acad Sci, Beijing 100049, Peoples R China. 4.Zhan, C (corresponding author), Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. |
| 推荐引用方式 GB/T 7714 | Qian, Xu,Li, Lei,Li, Yanle,et al. Theoretical investigation of defective MXenes as potential electrocatalysts for CO reduction toward C-2 products[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2021,23(21):12431-12438. |
| APA | Qian, Xu.,Li, Lei.,Li, Yanle.,Liu, Zeyu.,Tian, Ziqi.,...&Chen, Liang.(2021).Theoretical investigation of defective MXenes as potential electrocatalysts for CO reduction toward C-2 products.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,23(21),12431-12438. |
| MLA | Qian, Xu,et al."Theoretical investigation of defective MXenes as potential electrocatalysts for CO reduction toward C-2 products".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 23.21(2021):12431-12438. |
入库方式： OAI收割
来源：宁波材料技术与工程研究所
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