High-efficiency purification of CH4 and H2 energy sources enabled by a phosphotungstic acid-supported Os single-atom catalyst

• Published in: Journal of materials chemistry. A, Materials for energy and sustainability Vol. 11; no. 45; pp. 24698 - 24711
• Main Authors: Li-Long, Zhang, Zheng, Ji, Gu, Jinxing, Huang, Zhuochun, Lu, Linguo, Hu, Li, Chen, Zhongfang, Yang, Song
• Format: Journal Article
• Language: English
• Published: Cambridge Royal Society of Chemistry 30.10.2023
• Subjects: 30 DIRECT ENERGY CONVERSION; Alternative energy; Carbon dioxide; Carbon sources; Catalysts; Catalytic activity; Catalytic converters; CH4 purification; Charge transfer; Clean energy; Clean energy utilization; Clean technology; Density functional theory; Energy resources; Energy sources; Energy technology; Energy utilization; Free energy; H2 purification; Impurities; Methane; Oxidation; Phosphotungstic acid; Purification; Renewable energy; Single atom catalysts; Sustainable development; Sustainable energy
• ISSN: 2050-7488; 2050-7496
• DOI: 10.1039/d3ta04850k

Methane (CH4) and hydrogen (H2) show promise as low-carbon energy sources, but their impurities, including H2 and CO, pose challenges for storage and use. To address these challenges, a robust purification protocol for CH4 and/or H2, combined with the catalytic conversion of impurities into CO2 and H2O, is a compelling solution. In this work, we investigated 11 phosphotungstic acid (PTA)-supported single-atom catalysts (SACs) by density functional theory (DFT) computations. Os1/PTA SACs exhibited superior catalytic activity, and the ease of oxidation follows the CO > H2 > CH4 order. It facilitated efficient purification of CH4 in solvents such as water, MeOH, and various others. For H2 purification, Os1/PTA SACs demonstrated excellent performance in gas, water, and MeOH. Notably, in water and MeOH, it selectively removed CO without consuming H2 with low free energy barriers. The strong Os-PTA interactions and charge transfer mechanism contributed to its exceptional catalytic activity. Our findings shed light on SAC behavior and their potential for efficient CH4 and H2 purification. By addressing impurity challenges and improving clean energy utilization, these findings contribute to the development of sustainable energy technologies.