Direct atomic-level insight into oxygen reduction reaction on size-dependent Pt-based electrocatalysts from density functional theory calculations

doi:10.1016/j.cjche.2023.02.019

中国化学工程学报 ›› 2023, Vol. 61 ›› Issue (9): 140-146.DOI: 10.1016/j.cjche.2023.02.019

• Full Length Article • 上一篇下一篇

Direct atomic-level insight into oxygen reduction reaction on size-dependent Pt-based electrocatalysts from density functional theory calculations

Fangren Qian^1,2, Lishan Peng^1,2, Yujuan Zhuang^1,2, Lei Liu^2,3, Qingjun Chen^1,2,4,5

1. School of Rare Earths, University of Science and Technology of China, Hefei 230026, China;
2. Key Laboratory of Rare Earths, Ganjiang Innovation Academy, Chinese Academy of Sciences, Ganzhou 341000, China;
3. Center for Computational Chemistry, College of Chemistry and Chemical Engineering, Wuhan Textile University, Wuhan 430200, China;
4. Institute of Process Engineering, Chinese Academy of Sciences, Beijing 100190, China;
5. Langfang Technological Service Centre of Green Industry, Langfang 065001, China

收稿日期:2022-11-27 修回日期:2023-02-13 出版日期:2023-09-28 发布日期:2023-12-14
通讯作者: Lei Liu,E-mail:liulei@wtu.edu.cn;Qingjun Chen,E-mail:qjchen@gia.cas.cn
基金资助:
The work was supported by the National Natural Science Foundation of China (92061125, 21978294), Beijing Natural Science Foundation (Z200012), Jiangxi Natural Science Foundation (20212ACB213009), DNL Cooperation Fund, CAS (DNL201921), Self-deployed Projects of Ganjiang Innovation Academy, Chinese Academy of Sciences (E055B003), and Hebei Natural Science Foundation (B2020103043).

Direct atomic-level insight into oxygen reduction reaction on size-dependent Pt-based electrocatalysts from density functional theory calculations

Fangren Qian^1,2, Lishan Peng^1,2, Yujuan Zhuang^1,2, Lei Liu^2,3, Qingjun Chen^1,2,4,5

1. School of Rare Earths, University of Science and Technology of China, Hefei 230026, China;
2. Key Laboratory of Rare Earths, Ganjiang Innovation Academy, Chinese Academy of Sciences, Ganzhou 341000, China;
3. Center for Computational Chemistry, College of Chemistry and Chemical Engineering, Wuhan Textile University, Wuhan 430200, China;
4. Institute of Process Engineering, Chinese Academy of Sciences, Beijing 100190, China;
5. Langfang Technological Service Centre of Green Industry, Langfang 065001, China

Received:2022-11-27 Revised:2023-02-13 Online:2023-09-28 Published:2023-12-14
Contact: Lei Liu,E-mail:liulei@wtu.edu.cn;Qingjun Chen,E-mail:qjchen@gia.cas.cn
Supported by:
The work was supported by the National Natural Science Foundation of China (92061125, 21978294), Beijing Natural Science Foundation (Z200012), Jiangxi Natural Science Foundation (20212ACB213009), DNL Cooperation Fund, CAS (DNL201921), Self-deployed Projects of Ganjiang Innovation Academy, Chinese Academy of Sciences (E055B003), and Hebei Natural Science Foundation (B2020103043).

摘要/Abstract

摘要： Developing novel oxygen reduction reaction (ORR) catalysts with high activity is urgent for proton exchange membrane fuel cells. Herein, we investigated a group of size-dependent Pt-based catalysts as promising ORR catalysts by density functional theory calculations, ranging from single-atom, nanocluster to bulk Pt catalysts. The results showed that the ORR overpotential of these Pt-based catalysts increased when its size enlarged to the nanoparticle scale or reduced to the single-atom scale, and the Pt₃₈ cluster had the lowest ORR overpotential (0.46 V) compared with that of Pt₁₁₁ (0.57 V) and single atom Pt (0.7 V). Moreover, we established a volcano curve relationship between the ORR overpotential and binding energy of O^* (ΔE_O^*), confirming the intermediate species anchored on Pt₃₈ cluster with suitable binding energy located at top of volcano curve. The interaction between intermediate species and Pt-based catalysts were also investigated by the charge distribution and projected density of state and which further confirmed the results of volcano curve.

关键词: Density functional theory (DFT) calculations, Pt-based electrocatalysts, Oxygen reduction reaction

Abstract: Developing novel oxygen reduction reaction (ORR) catalysts with high activity is urgent for proton exchange membrane fuel cells. Herein, we investigated a group of size-dependent Pt-based catalysts as promising ORR catalysts by density functional theory calculations, ranging from single-atom, nanocluster to bulk Pt catalysts. The results showed that the ORR overpotential of these Pt-based catalysts increased when its size enlarged to the nanoparticle scale or reduced to the single-atom scale, and the Pt₃₈ cluster had the lowest ORR overpotential (0.46 V) compared with that of Pt₁₁₁ (0.57 V) and single atom Pt (0.7 V). Moreover, we established a volcano curve relationship between the ORR overpotential and binding energy of O^* (ΔE_O^*), confirming the intermediate species anchored on Pt₃₈ cluster with suitable binding energy located at top of volcano curve. The interaction between intermediate species and Pt-based catalysts were also investigated by the charge distribution and projected density of state and which further confirmed the results of volcano curve.

Key words: Density functional theory (DFT) calculations, Pt-based electrocatalysts, Oxygen reduction reaction

Fangren Qian, Lishan Peng, Yujuan Zhuang, Lei Liu, Qingjun Chen. Direct atomic-level insight into oxygen reduction reaction on size-dependent Pt-based electrocatalysts from density functional theory calculations[J]. 中国化学工程学报, 2023, 61(9): 140-146.

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Direct atomic-level insight into oxygen reduction reaction on size-dependent Pt-based electrocatalysts from density functional theory calculations

Direct atomic-level insight into oxygen reduction reaction on size-dependent Pt-based electrocatalysts from density functional theory calculations

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