Ni1-MoS2单原子催化剂用于CO2加氢制甲醇的优越性: 密度泛函理论与微观动力学研究

doi:10.1016/S1872-2067(26)65027-9

催化学报 ›› 2026, Vol. 85: 143-152.DOI: 10.1016/S1872-2067(26)65027-9

Ni₁-MoS₂单原子催化剂用于CO₂加氢制甲醇的优越性: 密度泛函理论与微观动力学研究

陈兰兰^a^,¹, 圣利^b^,¹, 周亚男^c, 罗其全^d, 李震宇^a^,^e(), 张文华^a^,^f(), 杨金龙^a^,^e

^a 中国科学技术大学精准智能化学全国重点实验室, 安徽合肥 230026
^b 合肥市计量测试中心, 安徽合肥 230088
^c 宁波大学材料科学与化学工程学院, 浙江宁波 315211
^d 安徽大学物质科学与信息技术研究院, 安徽合肥 230601
^e 中国科学技术大学化学物理系, 安徽合肥 230026
^f 中国科学技术大学合肥国家实验室, 安徽合肥 230088

收稿日期:2025-09-05 接受日期:2026-01-08 出版日期:2026-06-18 发布日期:2026-05-18
通讯作者: *电子信箱: whhzhang@ustc.edu.cn (张文华),
zyli@ustc.edu.cn (李震宇).
作者简介:
¹共同第一作者.
基金资助:
国家自然科学基金(22373092);国家重点研发计划(2023YFA1509000);量子科学与技术创新计划(2021ZD0303306);中央高校基础研究基金(WK2060000060);中国科学院“智能科学家”专项

Unraveling the superiority of Ni₁-MoS₂ single-atom catalyst in CO₂ hydrogenation to methanol: A DFT combined microkinetic study

Lanlan Chen^a^,¹, Li Sheng^b^,¹, Yanan Zhou^c, Qiquan Luo^d, Zhenyu Li^a^,^e(), Wenhua Zhang^a^,^f(), Jinlong Yang^a^,^e

^a State Key Laboratory of Precision and Intelligent Chemistry, University of Science and Technology of China, Hefei 230026, Anhui, China
^b Hefei Metrology and Testing Center, Hefei 230088, Anhui, China
^c School of Material Science and Chemical Engineering, Ningbo University, Ningbo 315211, Zhejiang, China
^d Institutes of Physical Science and Information Technology, Anhui University, Hefei 230601, Anhui, China
^e Department of Chemical Physics, University of Science and Technology of China, Hefei 230026, Anhui, China
^f Hefei National Laboratory, University of Science and Technology of China, Hefei 230088, Anhui, China

Received:2025-09-05 Accepted:2026-01-08 Online:2026-06-18 Published:2026-05-18
Contact: *E-mail: whhzhang@ustc.edu.cn (W. Zhang),
zyli@ustc.edu.cn (Z. Li).
About author:
¹Contributed equally to this work.
Supported by:
National Natural Science Foundation of China(22373092);National Key Research and Development Program of China(2023YFA1509000);Innovation Program for Quantum Science and Technology(2021ZD0303306);Fundamental Research Funds for the Central Universities(WK2060000060);robotic AI-Scientist platform of Chinese Academy of Science

摘要/Abstract

摘要：

将二氧化碳(CO₂)高效催化转化为甲醇, 是实现“碳中和”目标及碳资源循环利用的关键途径之一. 然而, 现有催化体系普遍存在贵金属依赖、反应条件苛刻、产物选择性低等问题, 开发兼具高活性、高选择性与良好稳定性的新型催化剂是当前的核心挑战. 单原子催化剂因其最大的原子利用率和独特的电子结构, 为该领域带来了新的机遇. 本文通过系统的理论计算与微观动力学研究, 不仅筛选出一种性能优异的非贵金属催化剂, 更阐明了其反应机制, 为理性设计面向CO₂加氢制甲醇的高效单原子催化剂提供了重要的理论框架与材料平台, 对推动该技术的低成本和规模化发展具有重要意义.

本工作基于CO₂加氢制甲醇的机理, 结合密度泛函理论(DFT)计算与微观动力学模拟, 对26种过渡金属单原子掺杂的平面MoS₂催化剂(M₁-MoS₂, M = Sc-Zn, Y-Cd, Ta-Au)进行了系统性筛选与性能评估. 结果表明, 通过对比各M₁-MoS₂体系的形成能、氢原子在金属单原子直接键合的S位点上的吸附能以及氢气在M₁-MoS₂表面的解离能, 筛选出Ni₁(Cu₁, Zn₁, Rh₁, Pd₁, Pt₁)-MoS₂作为CO₂加氢制甲醇的潜在催化剂, 并确定其活性位点为S原子. 深入的机理研究表明, CO₂加氢制甲醇的关键含碳反应中间体依次为*COOH, *C(OH)₂, *CH(OH)₂, *CHOH和*CH₂OH. 为了更直观地模拟实际反应条件下的催化性能, 采用实验反应条件(210 °C, 8 bar CO₂, 24 bar H₂)进行了微观动力学模拟, 基于六种催化剂中H₂解离能垒, 活性位点与非活位点之间氢扩散能垒以及表面不同种类氢物种与不同含碳中间体反应的能垒和反应能, 结果显示Ni₁-MoS₂的甲醇生成速率是已报道的、经实验验证的Pt₁-MoS₂催化剂的26.76倍, 并且对甲醇产物表现出极高的选择性, 有效抑制了甲酸、CO、甲烷等副产物的生成, 反应物CO₂的分压对甲醇生成无显著影响, 而H₂的分压对生成速率呈负相关影响, 其中各个催化剂表面含碳物种浓度最高的均为*CH₂OH. 由此可见, DFT与微观动力学研究的结合有助于寻找高效CO₂催化剂, Ni₁-MoS₂是一种极具应用前景的高效、低成本CO₂加氢制甲醇单原子催化剂, 其性能显著优于Pt₁-MoS₂.

综上, 本工作所建立的理论筛选方法与机理分析框架, 为高效单原子催化剂的理性设计提供了理论框架与筛选方法, 有望加速推动CO₂资源化利用从基础研究走向工业应用.

关键词: 密度泛函理论, 微观动力学分析, 单原子掺杂MoS₂, CO₂还原, 甲醇

Abstract:

Converting CO₂ to methanol presents a crucial pathway for achieving carbon neutrality, yet designing highly active and selective nano catalysts remain challenging. In this work, we report a combined density functional theory and microkinetic study screening 26 transition metal single atoms (Sc-Zn, Y-Cd, Ta-Au) atomically dispersed in MoS₂ nanosheet (M₁-MoS₂) for CO₂ hydrogenation to methanol. Among these, Ni₁-MoS₂ was identified as a promising candidate, exhibiting excellent stability and hydrogen dissociation capability. The reaction proceeds through a dissociative hydrogenation mechanism via key intermediates including *COOH, *C(OH)₂, *CH(OH)₂, *CHOH, and *CH₂OH. Microkinetic simulations reveal that Ni₁-MoS₂ significantly outperforms the experimentally validated Pt₁-MoS₂, demonstrating a 26.76-fold enhancement in formation rate and high selectivity under industrial relevant conditions (210 °C, 8 bar CO₂, 24 bar H₂). This work not only highlights Ni₁-MoS₂ as a highly efficient and cost-effective catalyst but also provides a mechanistic and kinetic framework for accelerating the design of single-atom catalysts for CO₂ conversion.

Key words: Density functional theory, Microkinetic analysis, Single metal atom doped MoS₂, CO₂ hydrogenation, Methanol

陈兰兰, 圣利, 周亚男, 罗其全, 李震宇, 张文华, 杨金龙. Ni₁-MoS₂单原子催化剂用于CO₂加氢制甲醇的优越性: 密度泛函理论与微观动力学研究[J]. 催化学报, 2026, 85: 143-152.

Lanlan Chen, Li Sheng, Yanan Zhou, Qiquan Luo, Zhenyu Li, Wenhua Zhang, Jinlong Yang. Unraveling the superiority of Ni₁-MoS₂ single-atom catalyst in CO₂ hydrogenation to methanol: A DFT combined microkinetic study[J]. Chinese Journal of Catalysis, 2026, 85: 143-152.

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图/表 7

Fig. 1. The calculated formation energy (Ef), adsorption energy of one adsorbed H (E1H) over twenty-six kinds of doped-MoS2, the catalyst in blue region represents six-coordinated structures, the catalysts in gray and orange region represent tetra-coordinated structures, and the doped catalysts in the orange region are the selected catalysts.

Fig. 2. The profile distributions of the highest occupied molecular orbital (a-i) and the lowest unoccupied molecular orbital of pure (j-r), Co (b,k), Ni (c,l), Cu (d,m), Zn (e,n), Rh (f,o), Pd (g,p), Ir (h,q) and Pt (i,r) doped MoS2. The isosurface value is set as 0.03 e Å-3. The yellow, cyan and white spheres represent S, Mo and H atoms, respectively.

Fig. 3. The adsorption structures of Hα (a), Hβ (b), 2H-1 (c), 2H-2 (d), 2H-3 (e), 2H-4 on M1-MoS2 (f). M represent the doped Co, Ni, Cu, Zn, Rh, Pd, Ir and Pt atoms, respectively. (g) The energy profile for H2 dissociation and Hα transformation over Cu1-MoS2. The yellow, cyan, white, blue, salmon spheres represent S, Mo, H, M and Cu atoms, respectively.

Table 1 The energies (eV) involved in the H2 dissociation and atomic hydrogen transformation process on the Co1(Ni1, Cu1, Zn1, Rh1, Pd1, Pt1)-MoS2. Ea (∆E) and E’a (∆E’) are the energy barriers (reaction energies) of H2 dissociation processes and atomic hydrogen atom transformation process.

Elementary step	(eV)	Co₁	Ni₁	Cu₁	Zn₁	Rh₁	Pd₁	Pt₁
H₂(g)→2H_α-in(2H-3)	∆E	0.42	0.22	-0.55	-0.12	0.34	0.15	-0.24
H₂(g)→2H_α-in(2H-3)	E_a	1.47	1.09	0.79	0.95	1.01	1.08	0.97
2H_α-in→H_α-in+ H_α-out(2H-2)	∆E’	—	-0.39	-0.35	-0.42	-0.41	-0.31	-0.33
2H_α-in→H_α-in+ H_α-out(2H-2)	E’_a	—	0.67	0.61	0.37	0.45	0.65	0.55

Fig. 4. The energy profile of CO2 reduction pathway along CO2, *COOH, *C(OH)2, *CH(OH)2, *CHOH, *CH2OH with Hα (a) and Hβ (b) on Ni1, Cu1, Zn1, Rh1, Pd1 and Pt1-MoS2. The numbers are the corresponding reaction barriers for each step.

Fig. 5. The results of microkinetic simulations. (a) Turnover frequency at T = 483.15 K, PCO2: PH2 = 8: 4 bar, activation energy for CH3OH formation on Ni1, Pt1, Rh1, Zn1, Pd1, Cu1-MoS2. The calculated ln(TOF) for CH3OH formation on Ni1 (b), Pt1 (c), Rh1 (d), Zn1 (e), Pd1 (f), and Cu1-MoS2 (g) at a temperature range of 300-600 K and a total pressure of 1-100 bar.

Fig. 6. The geometric structures of initial states (IS) and transition states (TS) of each elementary step along the optimal energy profiles on Ni1-MoS2: I’ (* + *CO2 + 2Hα ? * + *COOH + Hα), II’ (* + *COOH + Hα ? * + *C(OH)2), III (* + *C(OH)2 + Hβ ? * + *CH(OH)2), IV (* + *CH(OH)2 + Hβ ? * + *CHOH + H2O), V (* + *CHOH + Hβ ? * + *CH2OH), VI (* + *CH2OH + Hβ ? * + *CH3OH). The yellow, cyan, white, red, gray, blue spheres represent S, Mo, H, O, C, Ni atoms, respectively.

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Ni₁-MoS₂单原子催化剂用于CO₂加氢制甲醇的优越性: 密度泛函理论与微观动力学研究

Unraveling the superiority of Ni₁-MoS₂ single-atom catalyst in CO₂ hydrogenation to methanol: A DFT combined microkinetic study

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