3d过渡金属单原子掺杂石墨烯缺陷电催化还原CO2的第一性原理研究

doi:10.15541/jim20230549

无机材料学报 ›› 2024, Vol. 39 ›› Issue (7): 845-852.DOI: 10.15541/jim20230549 CSTR: 32189.14.10.15541/jim20230549

所属专题：【材料计算】计算材料(202409)

• 研究快报 • 上一篇

3d过渡金属单原子掺杂石墨烯缺陷电催化还原CO₂的第一性原理研究

靳宇翔¹(), 宋二红²(), 朱永福¹()

1.吉林大学材料科学与工程学院, 长春 130025
2.中国科学院上海硅酸盐研究所, 上海 200050

收稿日期:2023-11-30 修回日期:2024-02-06 出版日期:2024-07-20 网络出版日期:2024-03-05
通讯作者: 朱永福, 教授. E-mail: yfzhu@jlu.edu.cn;
宋二红, 副研究员. E-mail: ehsong@mail.sic.ac.cn
作者简介:靳宇翔(1999-), 男, 硕士研究生. E-mail: jinyx21@mails.jlu.edu.cn

First-principles Investigation of Single 3d Transition Metals Doping Graphene Vacancies for CO₂ Electroreduction

JIN Yuxiang¹(), SONG Erhong²(), ZHU Yongfu¹()

1. School of Materials Science and Engineering, Jilin University, Changchun 130025, China
2. Shanghai Institute of Ceramics, Chinese Academy of Sciences, Shanghai 200050, China

Received:2023-11-30 Revised:2024-02-06 Published:2024-07-20 Online:2024-03-05
Contact: ZHU Yongfu, professor. E-mail: yfzhu@jlu.edu.cn;
SONG Erhong, associate professor. E-mail: ehsong@mail.sic.ac.cn
About author:JIN Yuxiang (1999-), male, Master candidate. E-mail: jinyx21@mails.jlu.edu.cn
Supported by:
Science and Technology Commission of Shanghai Municipality(21ZR1472900);Science and Technology Commission of Shanghai Municipality(22ZR1471600)

摘要/Abstract

摘要：

将CO₂高效转化为有价值的化学品(如CO和HCOOH等)是缓解环境问题、实现碳中和的重要措施。然而CO₂还原反应(CO₂RR)有着产物多样和路径复杂的特点, 再加上目前难以确定影响CO₂RR活性的真正因素, 使得设计对特定产物有高选择性和高活性的催化剂十分具有挑战性。本研究从第一性原理出发, 系统研究了3d过渡金属单原子掺杂石墨烯单个空位(TM@C_SV)和双空位(TM@C_DV)电催化还原CO₂的潜力, 具体涵盖基底的稳定性、中间产物热力学吸附以及与之竞争的析氢反应(HER)。通过对Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu和Zn掺杂石墨烯缺陷后形成的20种催化剂进行筛选, 发现Sc原子掺杂石墨烯单个空位的Sc@C_SV和Sc、Ti原子掺杂石墨烯双空位的Sc@C_DV和Ti@C_DV同时具备吸附CO₂分子和抑制HER的能力。其中Sc@C_DV对HCOOH表现出最佳的活性和选择性, 速率决定步骤的吉布斯自由能差仅为0.96 eV。最后, 通过电子结构分析进一步揭示了Sc@C_DV优于其他催化剂的原因是Sc@C_DV调整了费米能级附近的活性电子态, 从而实现对CO₂的高效还原。

关键词: 第一性原理, 单原子催化剂, CO₂还原反应, HCOOH, 碳中和

Abstract:

Among all options of carbon neutrality, conversion of CO₂ into valuable chemicals by electrocatalytic reduction exhibit outstanding performance. However, due to the numerous products and complex pathways of CO₂ electrocatalytic reduction, the exact factors affecting the activity of CO₂ electrocatalytic reduction have not yet been identified. In addition, the CO₂ electrocatalytic reduction process is often accompanied by hydrogen evolution reaction (HER). Therefore, it is still challenging to design a catalyst with high selectivity and high activity for specific product. Herein, this study systematically investigated the potential of 3d transition metal-based single-atom catalysts (SACs) positioned at graphene single vacancies (TM@C_SV), as well as double vacancies (TM@C_DV), for the CO₂ reduction reaction (CO₂RR) using first-principles. The exploration encompassed substrate stability, CO₂ adsorption, and the HER as the main competing reaction. Through the careful screening of 20 catalysts formed by Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu and Zn doped graphene defects, several promising catalysts were identified: Sc@C_SV situated on graphene single vacancies, Sc@C_DV and Ti@C_DV situated on graphene double vacancies. They could not only effectively adsorb CO₂ molecules, but also inhibit HER, the main competing reaction. In assessing their performance in CO₂RR, all exhibited selectivity toward HCOOH. Notably, Sc@C_DV demonstrated the best selectivity, requiring the lowest ΔG (0.96 eV) for efficient CO₂ conversion to HCOOH. Electronic structure analysis revealed that Sc@C_DV outperforms due to its optimal balance between ΔG of hydrogenation and the product desorption achieved through a moderate number of active electrons.

Key words: first-principle, single-atom catalyst, CO₂ reduction reaction, HCOOH, carbon neutrality

中图分类号:

TQ174

靳宇翔, 宋二红, 朱永福. 3d过渡金属单原子掺杂石墨烯缺陷电催化还原CO₂的第一性原理研究[J]. 无机材料学报, 2024, 39(7): 845-852.

JIN Yuxiang, SONG Erhong, ZHU Yongfu. First-principles Investigation of Single 3d Transition Metals Doping Graphene Vacancies for CO₂ Electroreduction[J]. Journal of Inorganic Materials, 2024, 39(7): 845-852.

图/表 11

Fig. S1 Structures of TM@CSV (TM = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu and Zn)

Fig. S2 Structures of TM@CDV (TM = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu and Zn)

Fig. S3 Formation energies of TM at graphene single and double vacancies

Table S1 Max lengthes of TM-C and Bader charges of TM for TM@CSV

TM@C_SV	Max length of TM-C/Å	Bader charge/\|e\|
Sc@C_SV	2.08	+1.50
Ti@C_SV	1.94	+1.37
V@C_SV	1.89	+1.22
Cr@C_SV	1.86	+1.35
Mn@C_SV	1.83	+1.00
Fe@C_SV	1.76	+0.67
Co@C_SV	1.76	+0.72
Ni@C_SV	1.79	+0.63
Cu@C_SV	1.89	+0.02
Zn@C_SV	1.96	+0.76

Table S2 Max lengthes of TM-C and Bader charges of TM for TM@CDV

TM@C_DV	Max length of TM-C/Å	Bader charge/\|e\|
Sc@C_DV	2.24	+1.32
Ti@C_DV	2.07	+0.94
V@C_DV	2.02	+1.22
Cr@C_DV	2.01	+0.93
Mn@C_DV	1.99	+0.64
Fe@C_DV	1.97	+0.61
Co@C_DV	1.95	+0.34
Ni@C_DV	1.91	+0.18
Cu@C_DV	1.90	+0.18
Zn@C_DV	1.93	+0.10

Fig. 1 Analyses for Sc@CDV (a) Structure of Sc@CDV; (b) Charge density difference of Sc@CDV with an isovalue of 0.005 e/Å3 (positive and negative charges are shown in green and yellow); (c) PDOS diagram of Sc@CDV; (d) AIMD simulations of Sc@CDV (purple: Sc, brown: C); Colorful figures are available on website

Fig. 2 Structure of H+ adsorption on Sc@CDV (a) and energy changes of H+ adsorption on TM@C (b) Green in (a): H; Colorful figures are available on website

Fig. S4 Binding energies of adsorption CO2 on TM@CSV and TM@CDV

Fig. 3 Gibbs free energy profiles and the competitive reaction analysis (a-c) Free energies of Sc@CSV (a), Sc@CDV (b) and Ti@CDV (c); (d) CO2RR vs HER for TM@C; Colorful figures are available on website

Fig. S5 Intermediate structures of Sc@CSV, Sc@CDV and Ti@CDV in the CO2RR

Fig. 4 Electron distributions of Ti@CDV, Sc@CSV and Sc@CDV (a-c) PDOS of Ti@CDV (a), Sc@CSV (b) and Sc@CDV (c) (Gray dashed lines mark the positions of the Fermi energy levels); (d) Eb(*HCOOH) and Eb(*CO2) of Ti@CDV, Sc@CSV and Sc@CDV; The d-band center as an average of the d-band energies; Colorful figures are available on website

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3d过渡金属单原子掺杂石墨烯缺陷电催化还原CO₂的第一性原理研究

First-principles Investigation of Single 3d Transition Metals Doping Graphene Vacancies for CO₂ Electroreduction

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