Applied Surface Science, volume 602, pages 154239

Electrochemical reduction of CO2 on single-atom catalysts anchored on N-terminated TiN (1 1 1): Low overpotential and high selectivity

Rucheng Wu ¹

Di Liu ¹

Jiazhong Geng ¹

Haoyun Bai ¹

Li Fei-Fei ¹

Pengfei Zhou ¹

Hui Pan ¹

Hide authors affiliations Show authors affiliations: 1 affiliation

Institute of Applied Physics and Materials Engineering, University of Macau, Macao, PR China |

Publication type: Journal Article

Publication date: 2022-11-01

Elsevier

Journal: Applied Surface Science

Quartile SCImago

Quartile WOS

Impact factor: 6.7

ISSN: 01694332

DOI: 10.1016/j.apsusc.2022.154239

Copy DOI

Surfaces, Coatings and Films

General Chemistry

General Physics and Astronomy

Condensed Matter Physics

Surfaces and Interfaces

Abstract

• Electrochemical reduction of carbon dioxide into fuels. • Density-functional theory calculations to find new effective electrocatalysts. • Single-atom catalysts show low overpotential and high selectivity. • N-terminated TiN (1 1 1) surface obtained experimentally as substrate. The ever-increasing concentration of carbon dioxide (CO 2 ) in atmosphere has been resulting in disastrous effect on the nature and environment. Among the various methods for the CO 2 reduction, the electrochemical reduction of CO 2 (e-CO 2 RR) into fuels is considered to be much more effective. In this work, we find that the single atom catalysts (SACs) (SACs = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn) can be firmly anchored on the N-terminated TiN(1 1 1) surface because of high binding energies on the basis of density-functional theory calculations. We show that the SACs on the N-terminate of TiN(1 1 1) can greatly reduce the energy barrier for e-CO 2 RR and improve the selectivity of products. SACs, including Sc, Ti, and V, show a high catalytic performance to produce CH 4 with a low limiting potential of 0.68, 0.22, and 0.48 eV, respectively. Both CH 4 and CH 2 O can be obtained on SAC-Ni with the potential-determining step (PDS) of 0.77 eV. SAC-Cu can produce CH 4 and CH 3 OH. Our findings demonstrate that N-terminated surface is suitable for anchoring SACs and the catalytic performance for e-CO 2 RR, such as overpotential and selectivity, can be optimized by using different transition metals, which provides a great way for the convertion CO 2 into fuels.

By date By citations

Top-30

Citations by journals

	1
Applied Catalysis B: Environmental	Applied Catalysis B: Environmental, 1, 20% Applied Catalysis B: Environmental 1 publication, 20%
Molecular Catalysis	Molecular Catalysis, 1, 20% Molecular Catalysis 1 publication, 20%
ACS applied materials & interfaces	ACS applied materials & interfaces, 1, 20% ACS applied materials & interfaces 1 publication, 20%
Catalysis Letters	Catalysis Letters, 1, 20% Catalysis Letters 1 publication, 20%
Russian Chemical Reviews	Russian Chemical Reviews, 1, 20% Russian Chemical Reviews 1 publication, 20%
	1

Citations by publishers

	1 2
Elsevier	Elsevier, 2, 40% Elsevier 2 publications, 40%
American Chemical Society (ACS)	American Chemical Society (ACS), 1, 20% American Chemical Society (ACS) 1 publication, 20%
Springer Nature	Springer Nature, 1, 20% Springer Nature 1 publication, 20%
Autonomous Non-profit Organization Editorial Board of the journal Uspekhi Khimii	Autonomous Non-profit Organization Editorial Board of the journal Uspekhi Khimii, 1, 20% Autonomous Non-profit Organization Editorial Board of the journal Uspekhi Khimii 1 publication, 20%
	1 2

We do not take into account publications without a DOI.
Statistics recalculated only for publications connected to researchers, organizations and labs registered on the platform.
Statistics recalculated weekly.

Are you a researcher?

Create a profile to get free access to personal recommendations for colleagues and new articles.

Metrics

Cite this

GOST |

Cite this

GOST Copy

Wu R. et al. Electrochemical reduction of CO2 on single-atom catalysts anchored on N-terminated TiN (1 1 1): Low overpotential and high selectivity // Applied Surface Science. 2022. Vol. 602. p. 154239.

GOST all authors (up to 50) Copy

Wu R., Liu D., Geng J., Bai H., Fei-Fei L., Zhou P., Pan H. Electrochemical reduction of CO2 on single-atom catalysts anchored on N-terminated TiN (1 1 1): Low overpotential and high selectivity // Applied Surface Science. 2022. Vol. 602. p. 154239.

RIS |

Cite this

RIS Copy

TY - JOUR

DO - 10.1016/j.apsusc.2022.154239

UR - https://doi.org/10.1016/j.apsusc.2022.154239

TI - Electrochemical reduction of CO2 on single-atom catalysts anchored on N-terminated TiN (1 1 1): Low overpotential and high selectivity

T2 - Applied Surface Science

AU - Wu, Rucheng

AU - Liu, Di

AU - Geng, Jiazhong

AU - Bai, Haoyun

AU - Fei-Fei, Li

AU - Zhou, Pengfei

AU - Pan, Hui

PY - 2022

DA - 2022/11/01 00:00:00

PB - Elsevier

SP - 154239

VL - 602

SN - 0169-4332

ER -

BibTex

Cite this

BibTex Copy

@article{2022_Wu,

author = {Rucheng Wu and Di Liu and Jiazhong Geng and Haoyun Bai and Li Fei-Fei and Pengfei Zhou and Hui Pan},

title = {Electrochemical reduction of CO2 on single-atom catalysts anchored on N-terminated TiN (1 1 1): Low overpotential and high selectivity},

journal = {Applied Surface Science},

year = {2022},

volume = {602},

publisher = {Elsevier},

month = {nov},

url = {https://doi.org/10.1016/j.apsusc.2022.154239},

pages = {154239},

doi = {10.1016/j.apsusc.2022.154239}

}

Found error?

Publisher

Elsevier

Journal

Applied Surface Science

Quartile SCImago

Quartile WOS

Impact factor

6.7

ISSN

01694332 (Print)