Promoting the conversion of CO2 to CH4via synergistic dual active sites. Issue 28 (9th July 2021)

• Record Type: Journal Article
• Authors: Fu, Zhanzhao; Li, Qiang; Bai, Xiaowan; Huang, Yuhao; Shi, Li; Wang, Jinlan
• Is Part Of: Nanoscale. Volume 13:Issue 28(2021)
• Page Start: 12233
• Page End: 12241
• Publication Date: 2021-07-09
• Subjects: Nanoscience -- Periodicals; Nanotechnology -- Periodicals; 620.505
• DOI: 10.1039/d1nr02582a
• Languages: English
• ISSNs: 2040-3364

Abstract

Abstract : Regulating the coordination environment of the SACs to promote the conversion of CO2 to CH4 . Abstract : Carbon-based single-atom catalysts (SACs) have shown promising applications in the conversion of CO2 into CO. However, the deep reduction process for the production of high-value hydrocarbons is largely limited due to the weak activation of CO. Herein, on the basis of first-principles calculations, a simple coordination regulation method of the active site is proposed to improve the conversion of CO2 . Taking NiN4 as an example, by introducing heteroatoms (B, C, O, P, and S atoms), we reveal that NiN3 B can effectively capture *CO and further convert to CH4 with an ultralow limiting potential of −0.42 V. The excellent catalytic performance is probably attributed to the formed synergistic dual active sites between non-metal B and metal Ni atoms. Moreover, NiN3 B can maintain good stability and the catalytic performance can be further enhanced by increasing the B-doping concentration. This work demonstrates that coordination regulation is an effective strategy to improve the performance of single-atom catalysts and paves a possible way to advance the development of non-Cu-based CO2 RR electrocatalysts for high-value hydrocarbon products.