氧空位驱动的PdOₓ催化剂上甲烷燃烧机理转变

doi:10.1016/S1872-2067(26)65197-2

催化学报 ›› 2027, Vol. 92: 387-396.DOI: 10.1016/S1872-2067(26)65197-2

氧空位驱动的PdOₓ催化剂上甲烷燃烧机理转变

陈艳艳^a, 王森^a, 朱善辉^a, 王鹤^a, 董梅^a^,^*(), 秦张峰^a, 王建国^a^,^b, 樊卫斌^a^,^*()

^a 中国科学院山西煤炭化学研究所, 煤炭高效低碳利用全国重点实验室, 山西太原 030001
^b 中国科学院大学, 北京 100049

收稿日期:2026-02-04 接受日期:2026-04-01 出版日期:2027-01-02 发布日期:2026-10-30
通讯作者: *电子信箱: fanwb@sxicc.ac.cn (樊卫斌),
mdong@sxicc.ac.cn (董梅).
基金资助:
国家重点研发计划(2023YFB4103100);国家自然科学基金(22472191);山西省自然科学基金(202203021211001);山西省自然科学基金(202403011241008)

Mechanistic switch in methane combustion on PdOₓ catalysts mediated by oxygen vacancies

Yanyan Chen^a, Sen Wang^a, Shanhui Zhu^a, He Wang^a, Mei Dong^a^,^*(), Zhangfeng Qin^a, Jianguo Wang^a^,^b, Weibin Fan^a^,^*()

^a State Key Laboratory of Coal Conversion, Institute of Coal Chemistry, Chinese Academy of Sciences, Taiyuan 030001, Shanxi, China
^b University of Chinese Academy of Sciences, Beijing 100049, China

Received:2026-02-04 Accepted:2026-04-01 Online:2027-01-02 Published:2026-10-30
Contact: *E-mail: fanwb@sxicc.ac.cn (W. Fan),
mdong@sxicc.ac.cn (M. Dong).
Supported by:
National Key R&D Program of China(2023YFB4103100);National Natural Science Foundation of China(22472191);Natural Science Foundation of Shanxi Province of China(202203021211001);Natural Science Foundation of Shanxi Province of China(202403011241008)

摘要/Abstract

摘要：

甲烷作为天然气的主要成分, 是一种高效清洁的燃料, 但其不完全燃烧不仅会降低燃料的利用效率, 还会加剧温室效应. 催化燃烧是解决这一问题的关键技术, 其中PdOₓ催化剂因其优异的催化活性受到广泛关注. 大量研究表明, 催化剂活性与氧空位密切相关, 但是氧空位在反应条件下如何调控反应路径, 目前仍然缺乏分子层面的理解. 为此, 本文结合密度泛函理论(DFT)、从头算分子动力学(AIMD)和微动力学模拟, 揭示了氧空位介导的活性位点演化规律及反应机理, 为理性设计高效Pd基催化剂提供了理论依据.

本文系统研究了甲烷在完美PdO表面和含氧空位PdOᵥ表面的燃烧反应机理; 提出并构建了“双位点对” (常规位点对Pd_3f-O_3f与缺陷位点对Pd_ov-O_v)微动力学模型, 并定量了这两类活性位点的贡献. AIMD模拟揭示了Pd(100)表面的氧化机制: 表面先形成PdO(100)薄膜, 随后部分表面氧原子迁移到次表面, 形成PdO(101)特征构型, 证实PdO(100)与PdO(101)两种晶面可以共存. DFT计算表明, 氧空位邻近的Pd原子(Pdₒᵥ)是活化C-H键的活性中心: 在PdOᵥ(101)和PdOᵥ(100)表面上, 甲烷解离为CH₃*的能垒分别为47和53 kJ/mol, 远低于对应完美表面上的66和121 kJ/mol. 电子结构分析表明, Pdₒᵥ的d带中心显著偏移并靠近费米能级, 形成类Pdₒᵥ-C共价键, 导致Pdₒᵥ活性增强. 进一步机理研究表明: 在完美的PdO(101)表面上, 甲烷发生氧助解离, 反应以CHₓO路径为主, 遵循Langmuir-Hinshelwood (LH)机理; 而在含氧空位的PdOᵥ(101)和PdOᵥ(100)表面上, 甲烷以CHₓ逐步解离路径为主, 整体遵循Mars-van Krevelen (MvK)机制, 由Pdₒᵥ与邻近的晶格氧协同催化, 揭示了氧空位的活化本质. 微动力学模拟结果显示, Pdₒᵥ位点的转化频率相比完美表面Pd_3f位点提升5-70倍, 提升幅度与反应温度密切相关, 呈火山型变化. 低温时由于生成的Pdₒᵥ位点少, LH机理起主导作用; 高温时生成的Pdₒᵥ位点数量增加, MvK机理贡献增强, 这很好地解释了反应表观活化能由低温段的80-125 kJ/mol降至高温段的24-45 kJ/mol这一实验现象.

综上, 本研究证实氧空位诱导生成的Pdₒᵥ位点为关键活性中心, 揭示了Pdₒᵥ与相邻晶格氧的协同催化作用机制, 建立了“双位点对”微动力学模型, 定量了完美PdO位点与其缺陷位点的催化活性贡献, 表明通过调控氧空位及其配位环境可以有效优化PdOₓ的催化燃烧性能.

关键词: 甲烷氧化, Pd基催化剂, 氧空位, 密度泛函理论, 微动力学模拟

Abstract:

The superior activity of PdO_x catalysts for methane combustion is intimately linked to oxygen vacancies. However, a molecular-level understanding of how these defects govern the reaction under working conditions remains elusive. Here, we develop a novel “two site-pairs” microkinetic strategy integrated with density functional theory (DFT) and ab initio molecular dynamics (AIMD) simulations to unravel their role. AIMD simulations reveal the structural evolution from Pd(100) to a PdO(100) film and finally to the PdO(101) facet. DFT calculations identify Pd atoms adjacent to oxygen vacancies (Pdₒᵥ) as the primary active centers for facile CH₄ C-H bond cleavage on both PdOᵥ(101) and PdOᵥ(100) surfaces, while neighboring lattice oxygen atoms promote subsequent oxidation. This cooperative dual-site mechanism is central to the Mars-van Krevelen (MvK) pathway. Crucially, microkinetic modeling captures a temperature-driven switch in the dominant reaction mechanism: from the Langmuir-Hinshelwood mechanism prevalent on pristine PdO(101) to the Pdₒᵥ-mediated MvK mechanism that dominates on oxygen-deficient surfaces. The high activity of Pd_ov sites originates from their accessible frontier orbitals and the formation of covalent Pd_ov-C bonds in the transition states. Collectively, our work establishes a defect-mediated catalytic cycle, providing a fundamental basis for designing high-performance catalysts via oxygen vacancy engineering.

Key words: Methane oxidation, Pd-based catalysts, Oxygen vacancies, Density functional theory, Microkinetic modeling

陈艳艳, 王森, 朱善辉, 王鹤, 董梅, 秦张峰, 王建国, 樊卫斌. 氧空位驱动的PdOₓ催化剂上甲烷燃烧机理转变[J]. 催化学报, 2027, 92: 387-396.

Yanyan Chen, Sen Wang, Shanhui Zhu, He Wang, Mei Dong, Zhangfeng Qin, Jianguo Wang, Weibin Fan. Mechanistic switch in methane combustion on PdOₓ catalysts mediated by oxygen vacancies[J]. Chinese Journal of Catalysis, 2027, 92: 387-396.

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链接本文: https://www.cjcatal.com/CN/10.1016/S1872-2067(26)65197-2

https://www.cjcatal.com/CN/Y2027/V92/I1/387

图/表 7

Fig. 1. Surface evolution of Pd(100) → PdO(100) → PdO(101) transitions. Structural evolution of 16 oxygen atoms (1 ML) adsorbed on the Pd(100) surface, including the initial configuration before optimization (1 ML O*-Pd(100)), optimized structure showing the formation of 1 ML PdO(100), and the AIMD simulation snapshot after 46 ps at 1000 K, revealing the emergence of O3f-Pd-O4f-like structural motifs (yellow areas). Atomic colors: Pd (blue), O (red). Surface Pd and O atoms are labelled as 3f or 4f, indicating 3- or 4-fold coordination, respectively.

Fig. 2. High reactivity of PdOᵥ surfaces. (a) Top-view structures of the PdO(101), PdOᵥ(101), PdO(100) and PdOᵥ(100) facets. (b) Energy barriers for the C-H bond activation of methane. (c) d-PDOS of a surface Pd3f or Pd4f and Pdov atoms. (d) ELF map of the transition state (C-H-Pd) plane on the four surfaces. d-PDOS plots are referenced to the Fermi energy. In the ELF map, the isosurface color represents the degree of electron localization; blue and red indicate that the electron is randomly delocalized and strongly localized, respectively. Atomic color scheme: Pd (blue), O (red).

Table 1 Energy barriers (Ea, kJ/mol) and reaction energies (∆Er, kJ/mol) for CH4 complete oxidation via CHx and CHxO paths on PdO(101) (Pd3f-O3f as the active site) and PdOv(101) (Pdov as the active site).

Reactions	PdO(101): (Pd_3f-O_3f site)		PdO_v(101): (Pd_ov site)
CH_x path	E_a	∆E_r	E_a	∆E_r
(1) CH₄ → CH₃+ H	66	-41	47	-3
(2) CH₃ → CH₂ + H	122	47	49	10
(3) CH₂ → CH + H	95	71	45	-26
(4) CH-O_(lat) → CO_(lat) + H	11	-77	27 (Pd_ov-O_3f)	-8
CH_xO path
(5) CH₄ + O → CH₃ + OH	64	-151	102	-87
(6) CH₃ + O → CH₂OH	83	-165	139	-113
(7) CH₂OH → CH₂O +H	26	2	13	-14
(8) CH₂O + O → CHO + OH	90	-151	68	-187
(9) CHO + OH → CO + H₂O	2	-125	69	-88

Fig. 3. Structures of the initial states (IS), transition states (TS), and final states (FS) as well as the energy barriers (Ea) and reaction energies (∆Er) of CO oxidation on PdO(101) and PdOv(101).

Fig. 4. The complete catalytic mechanism of methane combustion on PdOx surface.

Table 2 Energy barriers (Ea, kJ/mol) and reaction energies (∆Er, kJ/mol) for CH4 complete oxidation on PdOv(100).

Reactions on PdO_v(100)	E_a	∆E_r
(1) CH₄ → CH₃ + H	53	-4
(2) CH₃ → CH₂ + H	65	-7
(3) CH₂ → CH + H	16	-78
(4) CH-O_(lat) → CO_(lat) + H	44 (Pd_ov-O_3f)	-131
(5) CO + O_(lat) → CO₂	82 (Pd_ov-O_3f)	-38

Fig. 5. Temperature-dependent kinetics and surface species evolution during methane oxidation. (a) Ratios of turnover frequencies on Pd3f (Pd*) and Pdov (Pd^) and the relative abundance of active sites (Pdov and Pd3f). (b) Coverages of relevant adsorbates as a function of temperature. The reaction conditions were 0.01 bar CH4 and 0.1 bar O2.

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氧空位驱动的PdOₓ催化剂上甲烷燃烧机理转变

Mechanistic switch in methane combustion on PdOₓ catalysts mediated by oxygen vacancies

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