催化作用
杂原子
掺杂剂
密度泛函理论
硼
化学
无机化学
钻石
材料科学
兴奋剂
计算化学
有机化学
戒指(化学)
光电子学
作者
Yuwanda Injongkol,Ruiqin Zhang,Alejandro Montoya,Thanyada Rungrotmongkol,Siriporn Jungsuttiwong
出处
期刊:Fuel
[Elsevier]
日期:2023-12-11
卷期号:360: 130488-130488
标识
DOI:10.1016/j.fuel.2023.130488
摘要
We employed Periodic Density Functional Theory (DFT) to investigate the catalytic activity of single and double dopant of boron (B), nitrogen (N), and phosphorous (P) anchored on diamond surfaces for the CO2 reduction reaction (CO2RR) by analyzing reaction energy profiles. Our findings show that the double-doped catalyst exhibits lower energy barriers in CO2RR compared to the single dopants. Specifically, when considering BB and NN configurations, there is a thermodynamic preference towards the formation of formic acid (HCOOH) with overpotentials of 0.40 and 0.09 V, respectively. The co-doped catalyst comprising B and N (BN) demonstrates a tendency towards the formation of HCOOH without requiring any applied overpotentials. Notably, BN outperforms other catalysts, occupying the top position on the volcano plot, indicating the lowest limiting potential (UL), remarkable thermal stability, and the ability to suppress the competing hydrogen evolution reaction (HER). This research provides valuable insights into the product differentiation in the electroreduction of CO2.
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