复合金属CuCr2O4表面CNCl水解反应机理OA
Hydrolysis reaction mechanism of CNCl on the surface of composite metal CuCr2O4
针对高毒性、难水解的氯化氰(CNCl)污染问题,系统探讨了尖晶石型双金属氧化物CuCr2O4表面催化CNCl水解的反应机理.基于密度泛函理论(DFT),通过构建(100)、(110)和(111)晶面的完美及氧空位缺陷模型,分析了表面稳定性、吸附特性与水解路径.研究表明,不同晶面结构与氧空位缺陷共同调控了水解路径与反应能垒,其中(110)氧空位表面展现出最优的催化协同性.研究构建了吸附能与反应能的预测模型,揭示了 Cu与Cr之间的电子协同与位点互补机制是提升水解效率的关键,可为设计高效双金属水解催化剂提供理论依据.
This study systematically investigated the reaction mechanism of the hydrolysis of highly toxic and difficult to hydrolyze cyanogen chloride(CNCl)on the surface of spinel-type bimetallic oxide CuCr2O4 catalyst.Based on density functional theory,by constructing perfect and oxygen vacancy defect models of(100),(110)and(111)crystal planes,the surface stability,adsorption characteristics and hydrolysis pathways were analyzed.Research showed that different crystal plane structures and oxygen vacancy defects jointly regulate the hydrolysis path and reaction energy barrier,among which the(110)oxygen vacancy surface exhibits the best catalytic synergy.A predictive model of adsorption energy and reaction energy was constructed,revealing that the electronic synergy and site complementarity mechanism between Cu and Cr is key to improving hydrolysis efficiency.This work provides a theoretical basis for designing efficient bimetallic hydrolysis catalysts.
宋振超;韩嘉豪;张凌旋;武越;李聪明
太原理工大学省部共建煤基能源清洁高效利用国家重点实验室,山西太原 030024||太原理工大学化学与化工学院,山西太原 030024||山西新华防化装备研究院有限公司,山西太原 030000山西新华防化装备研究院有限公司,山西太原 030000山西新华防化装备研究院有限公司,山西太原 030000山西新华防化装备研究院有限公司,山西太原 030000太原理工大学省部共建煤基能源清洁高效利用国家重点实验室,山西太原 030024||太原理工大学化学与化工学院,山西太原 030024
化学化工
分子模拟催化计算化学水解动力学理论
molecular simulationcatalysiscomputational chemistryhydrolysiskinetic theory
《化工学报》 2026 (5)
2579-2589,前插1,12
山西省重点研发计划项目(202202090301013)太原市"双百攻关行动"2025年度"揭榜挂帅"项目(2025TYJB13)
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