TM@Ti2CTx电催化还原CO2: 官能团诱导电子轨道重构与电荷转移

doi:10.1016/S1872-2067(21)64018-4

催化学报 ›› 2022, Vol. 43 ›› Issue (7): 1906-1917.DOI: 10.1016/S1872-2067(21)64018-4

TM@Ti₂CT_x电催化还原CO₂: 官能团诱导电子轨道重构与电荷转移

李能^a^,^b^,^*(), 彭嘉禾^a^,^b, 史祖皓^a, 张鹏^c, 李鑫^d^,^#()

^a武汉理工大学硅酸盐建筑材料国家重点实验室, 湖北武汉430070
^b武汉理工大学深圳研究院, 广东深圳518000
^c郑州大学材料科学与工程学院, 国家低碳环保材料智能设计国际联合研究中心, 河南郑州450001
^d华南农业大学生物质工程研究院, 农业部能源植物资源与利用重点实验室, 广东广州510642

收稿日期:2021-10-19 接受日期:2021-12-24 出版日期:2022-07-18 发布日期:2022-05-20
通讯作者: 李能,李鑫
基金资助:
国家自然科学基金(21975084);国家自然科学基金(51672089);湖北省自然科学基金杰出青年基金(2020CFA087);霍英东教育基金会青年教师基金(161008);深圳市基础研究计划(JCYJ20190809120015163);中央政府引导地方科技发展基金自由探索基础研究(2021Szvup106);中国创新海外专家引进项目(B18038);中央高校基本科研基金(2022WUT);广东省自然科学基金面上项目(2022A1515011303)

Charge transfer and orbital reconstruction of non-noble transition metal single-atoms anchored on Ti₂CT_x-MXenes for highly selective CO₂ electrochemical reduction

Neng Li^a^,^b^,^*(), Jiahe Peng^a^,^b, Zuhao Shi^a, Peng Zhang^c, Xin Li^d^,^#()

^aState Key Laboratory of Silicate Materials for Architectures, Wuhan University of Technology, Wuhan 430070, Hubei, China
^bShenzhen Research Institute of Wuhan University of Technology, Shenzhen 518000, Guangdong, China
^cState Center for International Cooperation on Designer Low Carbon & Environmental Materials (CDLCEM), School of Materials Science and Engineering, Zhengzhou University, Zhengzhou 450001, Henan, China
^dInstitute of Biomass Engineering, Key Laboratory of Energy Plants Resource and Utilization, Ministry of Agriculture and Rural Affairs, South China Agricultural University, Guangzhou 510642, Guangdong, China

Received:2021-10-19 Accepted:2021-12-24 Online:2022-07-18 Published:2022-05-20
Contact: Neng Li, Xin Li
Supported by:
National Natural Science Foundation of China(21975084);National Natural Science Foundation of China(51672089);Natural Science Fund for Distinguished Young Scholars of Hubei Province(2020CFA087);Fok Ying-Tong Education Foundation for Young Teachers in the Higher Education Institutions of China(161008);Basic Research Program of Shenzhen(JCYJ20190809120015163);Central Government Guides Local Science and Technology Development Funds to Freely Explore Basic Research Projects(2021Szvup106);Overseas Expertise Introduction Project for Discipline Innovation of China(B18038);Fundamental Research Funds for the Central Universities(2022WUT);Guangdong Basic and Applied Basic Research Foundation(2022A1515011303)

摘要/Abstract

摘要：

单原子催化还原二氧化碳制备可再生燃料和化工原料是一种有前途二氧化碳资源化技术. 受MXene纳米片及其表面官能团调节的启发, 本文利用不同的官能团(T = ‒O和‒S)构建了Ti₂C基单原子电催化剂(TM@Ti₂CT_x, TM = V, Cr, Mn, Fe, Co, Ni), 采用从头算量子化学方法, 通过调控MXene表面官能团引起电子轨道重构和电荷转移, 从而调控MXene基电催化剂的二氧化碳电催化性能.

本文研究发现, 氧官能团表面锚定的单原子催化剂(TM@Ti₂CO₂)能够显著活化CO₂. 当CO₂分子吸附在TM@Ti₂CO₂表面上时, CO₂分子的轨道发生了重构, CO₂分子2π^*_u反键轨道劈裂, 部分轨道与单原子的3d轨道结合沉入费米能级之下, 导致CO₂分子发生形变. 当CO₂分子吸附在TM@Ti₂CS₂后, 2π^*_u反键轨道并未发生劈裂, 因而CO₂分子并未产生形变. Bader电荷的研究结果表明, 相比于硫官能团, 锚定单原子一侧的氧官能团能够提供额外的电子参与CO₂活化的电荷输运当中. 当电荷注入到缺电子中心的碳原子上时, CO₂的分子轨道发生了重构, 导致CO₂分子活化. 进一步解析CO₂在单原子催化剂表面的吸附过程发现, TM@Ti₂CO₂传输的电子有利于CO₂分子克服弯折所需能量, 进而达到活化CO₂的目的. 质子化反应研究也表明, 活化后的CO₂分子能够降低形成COOH/HCOO中间产物的难度. 在第三步质子化反应过程中, TM@Ti₂CO₂催化剂反应能垒均比TM@Ti₂CS₂高, 不利于CO₂还原成甲烷.

在此基础上, 本文提出通过构建氧硫混合官能团表面来提升CO₂电催化还原性能. 研究表明, 氧硫混合官能团表面锚定的单原子不仅能够有效活化CO₂分子同时也降低了反应的能垒, 为实验合成高效MXene基单原子CO₂还原催化剂提供了新思路.

关键词: TM@Ti₂CT_x MXene, 单原子催化剂, CO₂还原, 轨道重构, 电荷转移, 表面混合官能团

Abstract:

Inspired by MXene nanosheets and their regulation of surface functional groups, a series of Ti₂C-based single-atom electrocatalysts (TM@Ti₂CT_x, TM = V, Cr, Mn, Fe, Co, and Ni) with two different functional groups (T = -O and -S) was designed. The CO₂RR catalytic performance was studied using well-defined ab initio calculations. Our results show that the CO₂ molecule can be more readily activated on TM @Ti₂CO₂ than the TM@Ti₂CS₂surface. Bader charge analysis reveals that the Ti₂CO₂ substrate is involved in the adsorption reaction, and enough electrons are injected into the 2π*_u orbital of CO₂, leading to a V-shaped CO₂ molecular configuration and partial negative charge distribution. The V-shaped CO₂ further reduces the difficulty of the first hydrogenation reaction step. The calculated ΔG of the first hydrogenation reaction on TM@Ti₂CO₂ was significantly lower than that of the TM@Ti₂CS₂ counterpart. However, the subsequent CO₂ reduction pathways show that the U_L of the potential determining step on TM@Ti₂CS₂ is smaller than that of TM@Ti₂CO₂. Combining the advantages of both TM@Ti₂CS₂ and TM@Ti₂CO₂, we designed a mixed functional group surface with -O and -S to anchor TM atoms. The results show that Cr atoms anchored on the surface of mixed functional groups exhibit high catalytic activity for the selective production of CH₄. This study opens an exciting new avenue for the rational design of highly selective MXene-based single-atom CO₂RR electrocatalysts.

Key words: TM@Ti₂CT_x MXene, Single-atom catalyst, CO₂RR, Orbital reconstruction, Charge transform, Mixed functional group surface

李能, 彭嘉禾, 史祖皓, 张鹏, 李鑫. TM@Ti₂CT_x电催化还原CO₂: 官能团诱导电子轨道重构与电荷转移[J]. 催化学报, 2022, 43(7): 1906-1917.

Neng Li, Jiahe Peng, Zuhao Shi, Peng Zhang, Xin Li. Charge transfer and orbital reconstruction of non-noble transition metal single-atoms anchored on Ti₂CT_x-MXenes for highly selective CO₂ electrochemical reduction[J]. Chinese Journal of Catalysis, 2022, 43(7): 1906-1917.

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https://www.cjcatal.com/CN/Y2022/V43/I7/1906

图/表 12

Fig. 1. Optimized models of Ti2CO2 (a) and Ti2CS2 (b) (color scheme: Ti, cyan; C, brown; O, red; S, yellow). Circles represent the possible sites of TM on Ti2CTx. Calculated DOS of Ti2CO2 (c) and Ti2CS2 (d). Fermi energy level is set to zero.

Fig. 2. (a) Top view of three adsorption configurations (H1, H2, and T1 sites) of TM atoms on Ti2CO2 and Ti2CS2. (b) Side view of the TM adsorption configurations at Ti2CTx H1 sites. (c) Binding energies of transition metal atoms on Ti2CO2 and Ti2CS2.

Fig. 3. (a) Optimized geometric structures of CO2 adsorbed on TM@Ti2CO2 and TM@Ti2CS2. (b) Possible chemisorption path for the interaction of CO2 with TM@Ti2CTx surfaces. (c) Process of CO2 adsorption with a V-shaped configuration from linear CO2 in the gas phase with the inclusion of transition state calculation.

Table 1 Binding energy (BE), binding distance (BD), and bond angle (BA) of CO2 adsorbed on TM@Ti2CO2 and TM@Ti2CS2 in the most stable configuration.

Metal	Ti₂CO₂			Ti₂CS₂
Metal	BE (eV)	BD (TM-O, Å)	BA (∠OCO, °)	BE (eV)	BD (TM-O, Å)	BA (∠OCO, °)
V	-0.3104	1.97	142.1	-0.5682	2.20	177.4
Cr	-0.6850	1.99	146.7	-0.5015	2.21	177.0
Mn	-0.4306	1.96	144.9	-0.4784	2.25	178.8
Fe	-0.4966	1.99	151.2	-0.3923	2.21	179.2
Co	-0.3250	1.99	150.4	-0.1630	2.45	179.9
Ni	-0.2074	1.98	154.7	-0.2258	2.46	179.9

Fig. 4. PDOS of C and O orbitals of CO2 as well as the 3d orbital of Cr in Cr@Ti2CO2 before (a) and after (c) adsorption; PDOS of C and O orbitals of CO2 and the 3d orbital of Cr in Cr@Ti2CS2 before (b) and after (d) adsorption. (e) Bader differences of C and O atoms in CO2 adsorbed on TM@Ti2CO2 and TM@Ti2CS2. (f) Bader charge difference of Ti2CO2, Ti2CS2, and TM anchored on Ti2CTx. (g) Bader charge difference of O or S atoms on the upper surface side. (h) Gibbs free energy changes of the first hydrogenation reactions on TM@Ti2CO2 and TM@Ti2CS2.

Fig. 5. Schematic diagram of CO2 activation mechanism on TM/Ti2CTx.

Fig. 6. DFT-optimized adsorption structures and the free energy diagrams for the elementary hydrogenation steps of CO2 reduction on V@Ti2CO2 (a), Cr@Ti2CO2 (b), Mn@Ti2CO2 (c), Fe@Ti2CO2 (d), Co@Ti2CO2 (e), and Ni@Ti2CO2 (f). Only the minimum energy pathways are shown.

Fig. 7. DFT-optimized adsorption structures and the free energy diagrams for the elementary hydrogenation steps of CO2 reduction on V@Ti2CS2 (a), Cr@Ti2CS2 (b), Mn@Ti2CS2 (c), Fe@Ti2CS2 (d), Co@Ti2CS2 (e), and Ni@Ti2CS2 (f). Only the minimum energy pathways are shown.

Table 2 DFT-predicted potential determining steps (PDSs), UL values, and possible product on TM@Ti2CO2 and TM@Ti2CS2.

Catalyst	PDS	U_L (V)	Production
V@Ti₂CO₂	OH + H⁺ + e^- → H₂O	0.57	CH₄
Cr@Ti₂CO₂	CO + H⁺+ e^- → CHO	0.53	CH₄
Mn@Ti₂CO₂	HCOOH + H⁺+ e^- → CH₂OOH	0.41	CH₄
Fe@Ti₂CO₂	HCOOH + H⁺+ e^- → CHO + H₂O	0.54	CH₄
Co@Ti₂CO₂	CO → CO +	0.70	CO
Ni@Ti₂CO₂	CO → CO +	0.48	CO
V@Ti₂CS₂	OH + H⁺ + e^- → H₂O	0.74	CH₄
Cr@Ti₂CS₂	HCOO + H⁺+ e^- → HCOOH	0.15	CH₄
Mn@Ti₂CS₂	HCOO + H⁺+ e^- → HCOOH	0.18	CH₄
Fe@Ti₂CS₂	HCOOH + H⁺+ e^- → CH₂OOH	0.17	CH₄
Co@Ti₂CS₂	CO₂ + H⁺+ e^- → OCHO	0.18	HCOOH
Ni@Ti₂CS₂	CO₂ + H⁺+ e^- → COOH	0.71	HCOOH

Fig. 8. Free energy diagrams of CO2RR on Co@Ti2CS2 (a), Fe@Ti2CS2 (b), Mn@Ti2CS2 (c), and Cr@Ti2CS2 (d) with inclusion solvation effect.

Fig. 9. Optimized models of Cr@OOS (a) and CO2 adsorbed on Cr@OOS (b). Top panel provides the vertical view, and the bottom panel presents the side view. (c) DFT-optimized adsorption structures and the free energy diagrams for the elementary hydrogenation steps of CO2 reduction on Cr@OOS. (d) Free energy diagrams of CO2RR on Cr@OOS with the inclusion of the solvation effect. (e) UL of CO2RR on Cr@OOS vs. HER.

Fig. 10. (a) Energy and temperature fluctuations of Cr@OOS within 10 ps in AIMD simulations at 330 K. (b) Calculated Pourbaix diagram of Cr@OOS. Gray dashed lines are the water redox potentials.

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TM@Ti₂CT_x电催化还原CO₂: 官能团诱导电子轨道重构与电荷转移

Charge transfer and orbital reconstruction of non-noble transition metal single-atoms anchored on Ti₂CT_x-MXenes for highly selective CO₂ electrochemical reduction

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