Insight into the selective separation of CO_(2)from biomass pyrolysis gas over metal-incorporated nitrogen-doped carbon materials:a first-principles study
作者机构：National Engineering Research Center of New Energy Power GenerationNorth China Electric Power UniversityBeijing102206China
出 版 物：《Frontiers of Chemical Science and Engineering》 (化学科学与工程前沿（英文版）)
年 卷 期：2024年第18卷第3期
页 面：1-12页
核心收录：
学科分类：07[理学] 070304[理学-物理化学(含∶化学物理)] 0817[工学-化学工程与技术] 0703[理学-化学]
基 金：supported by the National Natural Science Foundation of China(Grant Nos.52106241,52276189 and 52006069) Fundamental Research Funds for the Central Universities(Grant Nos.2023JC009 and 2022YQ002).
主 题：CO_(2)capture biomass pyrolysis gas selective adsorption carbon materials first-principles
摘 要：The composition of biomass pyrolysis gas is complex,and the selective separation of its components is crucial for its further utilization.Metal-incorporated nitrogen-doped materials exhibit enormous potential,whereas the relevant adsorption mechanism is still unclear.Herein,16 metal-incorporated nitrogen-doped carbon materials were designed based on the density functional theory calculation,and the adsorption mechanism of pyrolysis gas components H2,CO,CO_(2),CH_(4),and C2H6 was explored.The results indicate that metal-incorporated nitrogen-doped carbon materials generally have better adsorption effects on CO and CO_(2)than on H_(2),CH_(4),and C_(2)H_(6).Transition metal Mo-and alkaline earth metal Mg-and Ca-incorporated nitrogen-doped carbon materials show the potential to separate CO and CO_(2).The mixed adsorption results of CO_(2)and CO further indicate that when the CO_(2)ratio is significantly higher than that of CO,the saturated adsorption of CO_(2)will precede that of CO.Overall,the three metal-incorporated nitrogen-doped carbon materials can selectively separate CO_(2),and the alkaline earth metal Mg-incorporated nitrogen-doped carbon material has the best performance.This study provides theoretical guidance for the design of carbon capture materials and lays the foundation for the efficient utilization of biomass pyrolysis gas.
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