化工学报2026，Vol.77Issue(5)：2579-2589,前插1,12.DOI:10.11949/0438-1157.20251122
复合金属CuCr2O4表面CNCl水解反应机理
Hydrolysis reaction mechanism of CNCl on the surface of composite metal CuCr2O4
摘要
Abstract
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.关键词
分子模拟/催化/计算化学/水解/动力学理论Key words
molecular simulation/catalysis/computational chemistry/hydrolysis/kinetic theory分类
化学化工引用本文复制引用
宋振超,韩嘉豪,张凌旋,武越,李聪明..复合金属CuCr2O4表面CNCl水解反应机理[J].化工学报,2026,77(5):2579-2589,前插1,12.基金项目
山西省重点研发计划项目(202202090301013) （202202090301013）
太原市"双百攻关行动"2025年度"揭榜挂帅"项目(2025TYJB13) （2025TYJB13）
