基于密度泛函理论计算的二维CoX (X = P, S, As, Se)材料对肼氧化与析氢反应的双功能电催化研究

doi:10.1016/S1872-2067(25)64884-4

催化学报 ›› 2026, Vol. 82: 115-124.DOI: 10.1016/S1872-2067(25)64884-4

基于密度泛函理论计算的二维CoX (X = P, S, As, Se)材料对肼氧化与析氢反应的双功能电催化研究

马润林^a, 马贤迪^a, 王鹤静^a, 张旭^a, 方永正^a^,^b, 焦梦改^a^,^c^,^d^,^*(), 周震^a^,^d^,^e

^a郑州大学化工学院, 新能源科学与工程交叉研究中心(IRC4SE²), 河南郑州 450001
^b龙门实验室, 河南洛阳 471023
^c南开大学, 先进能源材料化学教育部重点实验室, 天津 300071
^d郑州大学, 稀有金属特种材料全国重点实验室, 河南郑州 450001
^e南开大学材料科学与工程学院, 新能源材料化学研究所, 可再生能源能量转换与存储中心, 天津 300350

收稿日期:2025-07-20 接受日期:2025-08-27 出版日期:2026-03-18 发布日期:2026-03-05
通讯作者: * 电子信箱: mgjiao@zzu.edu.cn (焦梦改).
基金资助:
国家自然科学基金(U21A20281);国家自然科学基金(22203077);河南省自然科学基金(242300421129);河南省自然科学基金(232301420051);河南省高等学校重点科研项目(24A530009);郑州大学青年教师专项基金(JC23257011);龙门实验室前沿探索项目(LMQYTSKT021)

Bifunctional electrocatalysis of hydrazine oxidation and hydrogen evolution reactions on 2D CoX (X = P, S, As, Se): Insights from DFT calculations

Runlin Ma^a, Xiandi Ma^a, Hejing Wang^a, Xu Zhang^a, Yongzheng Fang^a^,^b, Menggai Jiao^a^,^c^,^d^,^*(), Zhen Zhou^a^,^d^,^e

^aInterdisciplinary Research Center for Sustainable Energy Science and Engineering (IRC4SE²), School of Chemical Engineering, Zhengzhou University, Zhengzhou 450001, Henan, China
^bLongmen Laboratory, Luoyang 471023, Henan, China
^cKey Laboratory of Advanced Energy Materials Chemistry (Ministry of Education), Nankai University, Tianjin 300071, China
^dNational Key Laboratory of Special Rare Metal Materials, Zhengzhou University, Zhengzhou 450001, Henan, China
^eSchool of Materials Science and Engineering, Institute of New Energy Material Chemistry, Renewable Energy Conversion and Storage Center, Nankai University, Tianjin 300350, China

Received:2025-07-20 Accepted:2025-08-27 Online:2026-03-18 Published:2026-03-05
Contact: * E-mail: mgjiao@zzu.edu.cn (M. Jiao).
Supported by:
National Natural Science Foundation of China(U21A20281);National Natural Science Foundation of China(22203077);Natural Science Foundation of Henan Province(242300421129);Natural Science Foundation of Henan Province(232301420051);Key Research Projects of Higher Education Institutions of Henan Province(24A530009);Special Fund for Young Teachers from the Zhengzhou University(JC23257011);Frontier Exploration Projects of Longmen Laboratory(LMQYTSKT021)

摘要/Abstract

摘要：

氢气作为一种清洁且高能量密度的能量载体, 可通过电解水技术实现绿色制备, 展现出广阔的应用前景. 然而, 在传统电解水过程中, 阳极上的析氧反应(OER)动力学缓慢、过电位高, 严重制约了整体能量效率. 近年来, 利用小分子氧化反应替代阳极OER的混合电解水技术受到广泛关注, 其中, 肼氧化反应(HzOR)因其热力学电位极低(−0.33 V vs. RHE), 产物为环境友好的氮气, 并可协同处理含肼废水, 成为一种极具潜力的替代方案. 实现节能高效制氢的关键在于开发能够同时高效催化HzOR与析氢反应(HER)的双功能电催化剂, 然而其理性设计仍缺乏系统的理论指导.

本文采用密度泛函理论(DFT)计算方法, 系统探究了缺陷工程与Pt掺杂对二维层状CoX (X = P, S, As, Se)材料在HzOR和HER中催化性能的协同调控机制. 研究结果表明, 本征CoAs, CoS和CoSe对肼分子吸附能力较弱, CoP虽可实现肼吸附, 但其HzOR决速步能垒较高(0.80 eV), 催化性能受限. 在CoX材料中引入阴离子空位, 显著增强了肼在催化剂表面的吸附能力, 其中CoSe-v和CoS-v表现出优异的HzOR催化活性, 决速步能垒分别降至0.35和0.46 eV. 进一步在空位邻近的钴位点引入Pt掺杂, 构建了CoSe-v-Pt和CoS-v-Pt模型, 该类结构具有较低的形成能和良好的热力学稳定性. Pt掺杂不仅增强了肼分子的吸附, 还优化了反应路径, 使CoSe-v-Pt的HzOR决速步能垒进一步降至0.24 eV, 同时促进氮气自发脱附, 有利于活性位点的再生. 在HER方面, Pt掺杂使氢吸附自由能(ΔG_*H = −0.36 eV)更接近热中性值, 并将Volmer步骤的能垒从1.09降至0.82 eV. 电子结构分析表明, Se空位与Pt掺杂诱导了电荷不对称性和d带中心上移, 增强了中间体与催化剂表面的相互作用. 晶体轨道哈密顿布居分析显示, CoSe-v-Pt中的Pt-N键强度弱于CoSe-v中的Co-N键, 从而削弱了对*N₂H₂中间体的吸附, 促进其进一步脱氢. 此外, 在局部电场作用下界面水分子更倾向于H-down构型, 进一步降低了Volmer步骤的动力学能垒.

综上, 本文通过理论计算揭示了阴离子空位与Pt掺杂在调控CoSe基材料电子结构与催化性能方面的协同机制, 为设计高效HzOR/HER双功能电催化剂提供了新思路. CoSe-v-Pt在HzOR和HER中均表现出优异催化活性, 展现出实际应用的潜力. 未来可通过实验合成与系统表征CoSe-v-Pt构型, 进一步验证其性能, 推动肼辅助电解水制氢技术向高效、环保与低成本方向的发展.

关键词: 制氢, 电催化, 肼氧化反应, 双功能催化剂, 密度泛函理论

Abstract:

Producing high-purity hydrogen through water electrolysis offers a promising eco-friendly alternative to fossil fuels. However, the anodic oxygen evolution reaction (OER) poses significant challenges in practical applications due to its sluggish kinetics. In contrast, the hydrazine oxidation reaction (HzOR), which operates at a much lower theoretical potential (−0.33 V vs. RHE) compared to OER (1.23 V vs. RHE), has emerged as an attractive substitute for more energy-efficient hydrogen production. Developing efficient bifunctional electrocatalysts for both HzOR and hydrogen evolution reaction (HER) is critical for scaling up energy-efficient hydrazine-hydrate-assisted hydrogen production. Nevertheless, the lack of viable catalyst design strategies has hindered their widespread applications. In this study, comprehensive density functional theory calculations were employed to explore the catalytic potential of defect-engineered and Pt-doped CoX (X = P, S, As, Se) materials. Our results reveal that several modified CoX materials exhibit exceptional catalytic activity for HzOR. Notably, CoSe-v-Pt stands out with an ultralow ΔG_PDS of 0.24 eV for HzOR along with excellent HER performance, demonstrating its potential as a highly effective bifunctional catalyst. The enhanced catalytic activity is attributed to electronic reconfiguration induced by structural modification, which optimizes the adsorption and reaction dynamics of N₂H_y intermediates and hydrogen at the Co active sites. This study provides a new avenue for designing high-performance HzOR and HER catalysts, paving the way for an energy-efficient, environmentally friendly, and highly effective electrocatalytic hydrogen production.

Key words: Hydrogen production, Electrocatalysis, Hydrazine oxidation reaction, Bifunctional catalyst, Density functional theory

马润林, 马贤迪, 王鹤静, 张旭, 方永正, 焦梦改, 周震. 基于密度泛函理论计算的二维CoX (X = P, S, As, Se)材料对肼氧化与析氢反应的双功能电催化研究[J]. 催化学报, 2026, 82: 115-124.

Runlin Ma, Xiandi Ma, Hejing Wang, Xu Zhang, Yongzheng Fang, Menggai Jiao, Zhen Zhou. Bifunctional electrocatalysis of hydrazine oxidation and hydrogen evolution reactions on 2D CoX (X = P, S, As, Se): Insights from DFT calculations[J]. Chinese Journal of Catalysis, 2026, 82: 115-124.

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链接本文: https://www.cjcatal.com/CN/10.1016/S1872-2067(25)64884-4

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图/表 6

Fig. 1. Top view (a) and side view (c) of the 3×3 CoP supercell structure. Top view (b) and side view (d) of optimized N2H4 adsorption configurations on 2D CoP. (e) Schematic illustration of possible reaction mechanisms during N2H4 oxidation.

Fig. 2. (a) Structural evolution of intermediates and free energy profile for the hydrazine oxidation reaction on CoSe-v. (b) Free energy profile (ΔG, eV) of potential-determining step (ΔGPDS), hydrazine adsorption (ΔG*N2H4), and nitrogen desorption steps for four anion-defect types in CoX-v (X = P, S, As, Se). (ΔG*N2 represents the adsorption free energy for nitrogen adsorption, thus ?ΔG*N2 indicates the free energy change for nitrogen desorption).

Fig. 3. Free energy diagram of CoSe-v and CoSe-v-Pt (a) and CoS-v and CoS-v-Pt (b) via alternating pathway. (c) Top views of the configurations of all intermediates during the HzOR progress on 2D CoSe-v-Pt.

Fig. 4. Free energy profile for the PDS (*N2H2 → *N2H) of CoSe-v (a) and the PDS (*N2H3 → *N2H2) of CoSe-v-Pt (b). With variation in CV, key N-H bond lengths are shown as yellow dashed lines. (c) Snapshots of key structures from AIMD simulations in the *N2H3 dehydrogenation to form *N2H2 catalyzed by CoSe-v-Pt. The snapshots for initial, transitional, and final states. Purple-colored H atoms indicate H transferred via the hydrogen-bond network.

Fig. 5. Adsorption free energy for H atom (a) and adsorption energy for H2O (b) on CoSe-v, CoSe-v-Pt, CoS-v, CoS-v-Pt. (c) Snapshots of key structures during the AIMD simulation of Volmer step catalyzed by CoSe-v-Pt. Free energy profile for Volmer step of CoSe-v (d) and CoSe-v-Pt (e). With variation in CV, key O-H bond lengths are shown as yellow dashed lines.

Fig. 6. Deformation charge density plots for CoSe (a), CoSe-v (b), and CoSe-v-Pt (c). (d) The d-band density of states (DOS) at the Co site in CoSe and at the active Co sites in CoSe-v and CoSe-v-Pt. The red line represents the d-band center, while the black dashed line indicates the Fermi level (EF). (e) Adsorption energies of each adsorbed intermediate on CoSe-v and CoSe-v-Pt. (f) Crystal orbital Hamilton populations (COHPs) of N2H2 on CoSe-v and CoSe-v-Pt.

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基于密度泛函理论计算的二维CoX (X = P, S, As, Se)材料对肼氧化与析氢反应的双功能电催化研究

Bifunctional electrocatalysis of hydrazine oxidation and hydrogen evolution reactions on 2D CoX (X = P, S, As, Se): Insights from DFT calculations

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