Theoretical insights into CO2 electroreduction on single and dual heteroatom-doped diamonds

Research output: Journal Publications and ReviewsRGC 21 - Publication in refereed journalpeer-review

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Author(s)

  • Yuwanda Injongkol
  • Rui-Qin Zhang
  • Alejandro Montoya
  • Thanyada Rungrotmongkol
  • Siriporn Jungsuttiwong

Detail(s)

Original languageEnglish
Article number130488
Journal / PublicationFuel
Volume360
Online published11 Dec 2023
Publication statusPublished - 15 Mar 2024

Abstract

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. © 2023 Elsevier Ltd

Research Area(s)

  • CO2RR, Density functional theory, Dopants-doped diamond, Electrochemical properties

Citation Format(s)

Theoretical insights into CO2 electroreduction on single and dual heteroatom-doped diamonds. / Injongkol, Yuwanda; Zhang, Rui-Qin; Montoya, Alejandro et al.
In: Fuel, Vol. 360, 130488, 15.03.2024.

Research output: Journal Publications and ReviewsRGC 21 - Publication in refereed journalpeer-review