CO_(2) adsorption and activation on p-block catalyst Ga_(2)O_(3)

作     者：Zhizhuang Liu Xiaoxu Kuang Baowen Li Chenghua Sun Rong Tu Song Zhang 刘之壮;匡晓旭;李宝文;孙成华;涂溶;章嵩

作者机构：Chaozhou Branch of Chemistry and Chemical Engineering Guangdong LaboratoryChaozhou 521000China School of Materials Science and EngineeringWuhan University of TechnologyWuhan 430070China Department of Chemistry and BiotechnologySwinburne University of TechnologyHawthornVictoria 3122Australia State Key Laboratory of Advanced Technology for Materials Synthesis and ProcessingWuhan University of TechnologyWuhan 430070China 

出 版 物：《Science China Materials》 (中国科学(材料科学)(英文版))

年 卷 期：2025年第68卷第2期

页      面：590-596页

核心收录：

学科分类：083002[工学-环境工程] 0830[工学-环境科学与工程（可授工学、理学、农学学位）] 081705[工学-工业催化] 08[工学] 0817[工学-化学工程与技术] 080502[工学-材料学] 0805[工学-材料科学与工程（可授工学、理学学位）] 

基　　金：supported by the Key Research and Development Program of Hubei Province(2023BAB032) the Chaozhou Ceramic Industry Talent Revitalization Plan-Talent Support Project for Basic Research Platform of Ceramic Material Application the Self-Innovation Research Funding Project of Hanjiang Laboratory(HJL2023001) the Hubei Provincial Natural Science Foundation of China(2023AFB1000) 

主　　题：p-block catalyst gallium oxide carbon dioxide density functional theory synergetic mechanism 

摘      要：The fixation and conversion of CO_(2)frommedium-and high-temperature industrial exhaust gases arescientifically important and challenging tasks owing to theharsh conditions ***_(2)O_(3),a stable p-block compound,is surprisingly active in the thermal conversion of hot CO_(2)waste gas,but its underlying mechanism remains *** study,we investigated CO_(2)adsorption and activationacross 11 different Ga_(2)O_(3)-terminated faces using densityfunctional *** transfer and chemical bond analysesrevealed the occurrence of two distinct activation mechanismsinvolving synchronous electron gain and loss,driven by astrong synergetic effect between Ga cations and O anions onthe substrate *** Ga-O synergy enhances the CO_(2)activation efficiency compared with single active sites,with CO_(2)^(δ+) cation more readily capturing H atom than CO_(2)^(δ–).Tothe best of our knowledge,such a dual activation mechanismhas not been reported before,particularly for p-block *** findings provide new insights into the direct catalyticconversion of CO_(2)emissions and offer strategies for the rational design of industrial-grade catalysts for medium-andhigh-temperature CO_(2)tail gas conversion.