Sr/Fe协同调控LaMnO3电子结构及CO选择性催化还原反应机理研究

doi:10.6023/A25060224

化学学报 ›› 2026, Vol. 84 ›› Issue (1): 30-42.DOI: 10.6023/A25060224 上一篇下一篇

研究论文

Sr/Fe协同调控LaMnO₃电子结构及CO选择性催化还原反应机理研究

姚志豪^a^,^b, 张巍^a^,^b^,^*(), 周昭仪^a^,^b, 李丹聪^a^,^b, 张凯凯^a^,^b, 刘涛^a^,^b, 胡文凯^a^,^b, 程守安^a^,^b, 胡铭轩^a^,^b, 刘昱佳^a^,^b

^a 长沙理工大学能源与动力工程学院长沙 410114
^b 湖南省可再生能源电力技术重点实验室长沙 410114

投稿日期:2025-06-17 发布日期:2025-08-18
基金资助:
国家自然科学基金(52104391); 湖南省自然科学基金(2023JJ30047); 湖南省自然科学基金(2022JJ40501); 湖南省自然科学基金(2020JJ4098); 湖南省教育厅科学研究项目重点项目(21A0216); 湖南省自然科学基金青年学生基础研究项目(2025JJ60890)

Study on Synergistic Modulation of LaMnO₃ Electronic Structure and CO Selective Catalytic Reduction Reaction Mechanism via Sr/Fe

Zhihao Yao^a^,^b, Wei Zhang^a^,^b^,^*(), Zhaoyi Zhou^a^,^b, Dancong Li^a^,^b, Kaikai Zhang^a^,^b, Tao Liu^a^,^b, Wenkai Hu^a^,^b, Shouan Cheng^a^,^b, Mingxuan Hu^a^,^b, Yujia Liu^a^,^b

^a School of Energy and Power Engineering, Changsha University of Science and Technology, Changsha 410114
^b Key Laboratory of Renewable Energy and Electric Power Technology of Hunan Province, Changsha 410114

Received:2025-06-17 Published:2025-08-18
Contact: * E-mail: weizhang@csust.edu.cn
Supported by:
National Natural Science Foundation of China(52104391); Hunan Natural Science Foundation(2023JJ30047); Hunan Natural Science Foundation(2022JJ40501); Hunan Natural Science Foundation(2020JJ4098); Key Project of Scientific Research Project of Hunan Provincial Department of Education(21A0216); Hunan Provincial Natural Science Foundation of China Young Scholars Basic Research Project(2025JJ60890)

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1. Supporting information30-A25060224.pdf(1550KB)

摘要/Abstract

本研究基于密度泛函理论系统探究了Sr/Fe掺杂对LaMnO₃钙钛矿的CO选择性催化还原反应机理及抗毒性能机制. 结果表明, Fe单掺杂、Sr-Fe共掺杂有效提高了CO和NO分子在催化剂表面的吸附能力, 而Sr单掺杂会抑制NO在催化剂表面的吸附. Fe掺杂使表面Fe位点成为CO氧化活性中心, 而Mn位点则主导NO的吸附. 在LaSrMnFeO₃表面中, CO优先与晶格氧反应生成CO₂并形成氧空位, 随后NO吸附形成N₂O₂*中间体填补氧空位, 活化能垒为0.69 eV, 形成N₂O*中间体, 气相的N₂O吸附在催化剂表面Lewis酸位点, 解离产生N₂*和表面吸附氧, 最终, CO与表面吸附氧克服了0.21 eV活化能垒发生氧化反应, 推动N₂O*→N₂*+O*反应平衡向右移动, 从而显著抑制N₂O*副产物的积累. 上述反应表明, LaSrMnFeO₃催化剂表面的CO选择性催化还原(CO-SCR)核心反应机制遵循Mars-van Krevelen机制, 由双分子机制向Mars-van Krevelen机制转变, 其中关键速控步骤N₂O*→N₂*+O*的反应能垒较未掺杂LaMnO₃的双分子反应机制的1.64 eV显著降低至1.14 eV. 此外, 还研究了H₂O和SO₂在LaMnO₃掺杂体系催化剂表面上的吸附性能, 发现Fe单掺杂能够有效提高催化剂的抗硫性能, 但会加剧H₂O分子的不可逆吸附导致催化剂中毒失活. 而Sr-Fe共掺杂的协同效应使其同时具备优异抗水和抗硫性能, 为设计高效抗中毒钙钛矿催化剂提供了理论依据.

关键词: 密度泛函理论, LaMnO₃, 氧空位, CO选择性催化还原(CO-SCR), Mars-van Krevelen, 抗水和抗硫性能

This study investigates the reaction mechanisms and anti-poisoning performance associated with Sr/Fe doping in LaMnO₃ perovskite catalysts for CO selective catalytic reduction using density functional theory. The results demonstrate that both Fe single doping and Sr-Fe co-doping significantly enhance the adsorption capacity of CO and NO molecules on the catalyst surface, while Sr single doping inhibits NO adsorption. Fe doping transforms the surface Fe sites into centers of CO oxidative activity, whereas the Mn sites predominantly facilitate NO adsorption. On the surface of LaSrMnFeO₃, CO preferentially reacts with lattice oxygen to produce CO₂, generating oxygen vacancies. Subsequently, NO adsorption leads to the formation of an N₂O₂* intermediate that fills these vacancies, with an activation energy barrier of 0.69 eV, resulting in the formation of an N₂O* intermediate. This gas-phase N₂O* then adsorbs at the Lewis acid sites on the catalyst surface, where its dissociation produces N₂* and surface-adsorbed oxygen. Ultimately, CO and the surface-adsorbed oxygen overcome an activation energy barrier of 0.21 eV, facilitating an oxidation reaction that drives the equilibrium of the N₂O*→N₂*+O* reaction to the right, thereby significantly reducing the accumulation of N₂O* by-products. These findings indicate that the core reaction mechanism for CO-selective catalytic reduction (CO-SCR) on the surface of the LaSrMnFeO₃ catalyst follows the Mars-van Krevelen mechanism, transitioning from a bimodal mechanism to the Mars-van Krevelen mechanism. Notably, the reaction energy barrier for the key rate-controlling step (N₂O*→N₂*+O*) is significantly reduced to 1.64 eV, compared to 1.14 eV for the undoped bimodal reaction mechanism of LaMnO₃. Additionally, the adsorption performance of H₂O and SO₂ on the surface of the LaMnO₃ doping system was investigated. Our findings reveal that Fe single doping effectively enhances the catalyst’s sulfur resistance but exacerbates the irreversible adsorption of H₂O molecules, leading to catalyst poisoning and inactivation. In contrast, the synergistic effect of Sr-Fe co-doping provides excellent resistance to both water and sulfur, thereby offering a theoretical foundation for the design of efficient anti-poisoning perovskite catalysts.

Key words: density functional theory, LaMnO₃, oxygen vacancy, CO-selective catalytic reduction (CO-SCR), Mars-van Krevelen, water and sulfur resistance

引用此文

姚志豪, 张巍, 周昭仪, 李丹聪, 张凯凯, 刘涛, 胡文凯, 程守安, 胡铭轩, 刘昱佳. Sr/Fe协同调控LaMnO₃电子结构及CO选择性催化还原反应机理研究[J]. 化学学报, 2026, 84(1): 30-42.

Zhihao Yao, Wei Zhang, Zhaoyi Zhou, Dancong Li, Kaikai Zhang, Tao Liu, Wenkai Hu, Shouan Cheng, Mingxuan Hu, Yujia Liu. Study on Synergistic Modulation of LaMnO₃ Electronic Structure and CO Selective Catalytic Reduction Reaction Mechanism via Sr/Fe[J]. Acta Chimica Sinica, 2026, 84(1): 30-42.

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图/表 17

图1. LaMnO3掺杂体系结构模型示意图

Figure 1. Schematic diagram of LaMnO3 doping architecture model

图2. CO在LaMnO3掺杂体系表面的吸附构型

Figure 2. Adsorption configuration of CO on the surface of LaMnO3 doped system

	d_C-O/nm	d_C-metal/nm	E_ads/eV
LaMnO₃-CO-Mn₀₁	0.114	0.211	–0.35
LaSrMnO₃-CO-Mn₀₁	0.114	0.207	–0.44
LaMnFeO₃-CO-Mn₁	0.114	0.202	–0.43
LaMnFeO₃-CO-Mn₂	0.114	0.202	–0.43
LaMnFeO₃-CO-Mn₃	0.114	0.212	–0.30
LaMnFeO₃-CO-Fe	0.116	0.175	–0.85
LaSrMnFeO₃-CO-Mn₁	0.114	0.202	–0.49
LaSrMnFeO₃-CO-Mn₂	0.114	0.202	–0.41
LaSrMnFeO₃-CO-Mn₃	0.114	0.208	–0.31
LaSrMnFeO₃-CO-Fe	0.116	0.174	–0.63

表1. CO在LaMnO3掺杂体系表面的吸附能和键长

Table 1. Adsorption energy and bond length of CO on the surface of LaMnO3 doped system

	Q(Sr)/e	Q(Fe)/e	Q(C)/e	Q(O)/e	Q(Mn/Fe)/e	ΔQ_CO/e
LaMnO₃-CO	—	—	–0.292	0.246	–1.659	–0.046
LaSrMnO₃-CO	–1.659	—	–0.061	0.022	–1.710	–0.039
LaMnFeO₃-CO	—	–1.364	–0.120	0.238	–1.544	0.118
LaSrMnFeO₃-CO	–1.660	–1.436	–0.126	0.236	–1.608	0.110

表2. LaMnO3掺杂体系最佳CO吸附构型的Bader电荷

Table 2. Bader charge for optimal CO adsorption configuration of LaMnO3 doping system

图3. CO在LaMnO3掺杂体系表面最稳定吸附构型差分电荷密度

Figure 3. Differential charge density of the most stable adsorption configuration of CO on the surface of LaMnO3 doped system (a) LaMnO3; (b) LaMnFeO3; (c) LaSrMnO3; (d) LaSrMnFeO3.

图4. CO在LaMnO3掺杂体系表面最稳定吸附构型局域电荷密度

Figure 4. Local charge density map of the most stable adsorption configuration of CO on the surface of LaMnO3 doped system (a)LaMnO3; (b) LaSrMnO3; (c) LaMnFeO3; (d) LaSrMnFeO3.

图5. CO在LaMnO3掺杂体系表面最佳吸附构型的投影态密度

Figure 5. PDOS of CO on the optimal adsorption configuration of LaMnO3 doped system (a) LaMnO3; (b) LaSrMnO3; (c) LaMnFeO3; (d) LaSrMnFeO3.

图6. NO在LaMnO3掺杂体系表面的吸附构型

Figure 6. Adsorption configuration of NO on the surface of LaMnO3 doped system (a) LaMnO3, (b) LaSrMnO3, (c) LaMnFeO3, (d) LaSrMnFeO3.

	d_N-O/nm	d_N-metal/nm	E_ads/eV
LaMnO₃-NO-Mn₀₁	0.118	0.165	–1.88
LaSrMnO₃-NO-Mn₀₁	0.117	0.163	–1.76
LaMnFeO₃-NO-Mn₁	0.117	0.164	–1.93
LaMnFeO₃-NO-Mn₂	0.117	0.165	–1.93
LaMnFeO₃-NO-Mn₃	0.117	0.164	–1.83
LaMnFeO₃-NO-Fe	0.117	0.172	–1.85
LaSrMnFeO₃-NO-Mn₁	0.117	0.164	–1.79
LaSrMnFeO₃-NO-Mn₂	0.117	0.164	–1.78
LaSrMnFeO₃-NO-Mn₃	0.117	0.163	–1.74
LaSrMnFeO₃-NO-Fe	0.116	0.163	–1.54

表3. NO在LaMnO3掺杂体系表面的吸附能和键长

Table 3. Adsorption energy and bond length of NO on the surface of LaMnO3 doped system

图7. NO在LaMnO3掺杂体系表面最稳定吸附构型差分电荷密度

Figure 7. Differential charge density of the most stable adsorption configuration of NO on the surface of LaMnO3 doped system (a) LaMnO3; (b) LaSrMnO3; (c) LaMnFeO3; (d) LaSrMnFeO3.

图8. NO在LaMnO3掺杂体系表面最稳定吸附构型局域电荷密度

Figure 8. Local charge density map of the most stable adsorption configuration of NO on the surface of LaMnO3 doped system (a) LaMnO3; (b) LaSrMnO3; (c) LaMnFeO3; (d) LaSrMnFeO3.

	Q(Sr)/e	Q(Fe)/e	Q(N)/e	Q(O)/e	Q(Mn)/e	ΔQ_NO/e
LaMnO₃-NO	—	—	0.112	0.135	–1.636	0.245
LaSrMnO₃-NO	–1.664	—	0.106	0.126	–1.634	0.226
LaMnFeO₃-NO	—	–1.601	0.110	0.146	–1.641	0.256
LaSrMnFeO₃-NO	–1.658	–1.591	0.148	0.101	–1.698	0.249

表4. LaMnO3掺杂体系最佳NO吸附构型的Bader电荷

Table 4. Bader charge for optimal NO adsorption configuration of LaMnO3 doping system

图9. NO在LaMnO3掺杂体系表面最佳吸附构型的投影态密度

Figure 9. PDOS of NO on the optimal adsorption configuration of LaMnO3 doped system (a) LaMnO3; (b) LaSrMnO3; (c) LaMnFeO3; (d) LaSrMnFeO3.

图10. CO氧化过程相关的反应活化能垒图

Figure 10. Reaction activation energy barrier diagram related to CO oxidation process (a) NO*+CO*→N*+CO2*; (b) NO*→N*+O*; (c) CO*+O*→CO2; (d) CO*+OL→CO2+OV.

图11. LaSrMnFeO3催化剂上N2生成的反应步骤的活化能垒及优化结构

Figure 11. Activation energy barrier and optimization structure of reaction step of N2 generation on LaSrMnFeO3 catalyst

图12. SO2和H2O在LaMnO3掺杂体系表面的吸附能和吸附构型

Figure 12. Adsorption energy and adsorption configuration of SO2 and H2O on the surface of LaMnO3 doped system (a) LaMnO3; (b) LaSrMnO3; (c) LaMnFeO3; (d) LaSrMnFeO3.

图13. LaSrMnFeO3催化剂表面主要CO-SCR反应路径图

Figure 13. Path diagram of the main CO-SCR reaction surface of LaSrMnFeO3 catalyst

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Sr/Fe协同调控LaMnO₃电子结构及CO选择性催化还原反应机理研究

Study on Synergistic Modulation of LaMnO₃ Electronic Structure and CO Selective Catalytic Reduction Reaction Mechanism via Sr/Fe

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