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Ce掺杂与O空位对锐钛矿相TiO2磁学和光学性能影响的第一性原理研究 被引量:1
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作者 李聪 付斯年 +1 位作者 郑友进 吴春雷 《人工晶体学报》 EI CAS 北大核心 2019年第8期1451-1456,共6页
基于第一性原理计算,建立了含有不同Ce与O空位配比的锐钛矿TiO2模型。对各个体系的稳定性、磁性、电子结构及吸收光谱进行了计算。结果表明:Ce与近邻O空位间的自旋电子交换是锐钛矿TiO2净磁矩的来源,因此体系的磁性与Ce和O空位的相对位... 基于第一性原理计算,建立了含有不同Ce与O空位配比的锐钛矿TiO2模型。对各个体系的稳定性、磁性、电子结构及吸收光谱进行了计算。结果表明:Ce与近邻O空位间的自旋电子交换是锐钛矿TiO2净磁矩的来源,因此体系的磁性与Ce和O空位的相对位置有关。Ce或O空位浓度增加在费米能级附近形成的施主能级使得带隙宽度进一步减小,因此体系对可见光的吸收系数进一步增加。与局域性更强的Ce-4f电子相比,Ti-3d电子更易受激参与光催化反应,因此Ce掺杂引起的O空位及其浓度是影响锐钛矿TiO2光催化性能的主要因素。 展开更多
关键词 ce掺杂tio2 第一性原理 O空位 电子结构
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Effect of Ce doping into V_(2)O_(5)-WO_(3)/TiO_(2) catalysts on the selective catalytic reduction of NO_(x) by NH_(3) 被引量:23
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作者 Mengyin Chen Mengmeng Zhao +3 位作者 Fushun Tang Le Ruan Hongbin Yang Ning Li 《Journal of Rare Earths》 SCIE EI CAS CSCD 2017年第12期1206-1215,共10页
In this work, the effectiveness of V2O5-WO3/TiO2 catalysts modified with different CeO2 contents by impregnation and co-precipitation methods on the selective catalytic reduction of NOxby NH3 have been studied compara... In this work, the effectiveness of V2O5-WO3/TiO2 catalysts modified with different CeO2 contents by impregnation and co-precipitation methods on the selective catalytic reduction of NOxby NH3 have been studied comparatively by various experimental techniques. The results showed that the NO conversion of V2O5-WO3/CeO2-TiO2 catalysts modified by co-precipitation method obviously increased with the Ce doping contents in the studied range below 20%(All Ce contents are in mass fractions), but the NO conversion of V2O5-WO3/CeO2/TiO2 catalysts modified by impregnation methods was lower than V2O5-WO3/CeO2-TiO2 catalysts especially beyond 2.5% Ce doping contents. The V2O5-WO3/CeO2-TiO2 catalysts showed better SCR activity, wider reaction window, and higher sulfur and water resistance. The characterization results elucidated that the modified catalysts by co-precipitation method exhibited higher specific surface area, much better dispersity of Ce component, more Ce^(3+)species and more Br?nsted acid sites than that by impregnation. The vacancies caused by more Ce^(3+)species were favorable for more NO oxidation to NO2, and the interaction between Ce species and WOxspecies generated more Br?nsted acid sites. It could be supposed that dispersed Ce Oxspecies and WOxspecies offered more second active centers respectively to adsorb oxygen and activate ammonia as co-catalysis to the primary active center of V ions, thus facilitated the better SCR activity of modified V2O5-WO3/CeO2-TiO2 catalysts by coprecipitation methods. The co-precipitation methods with Ce component were more suitable for production of modified commercial V2O5-WO3/TiO2 catalysts. 展开更多
关键词 V2O5-WO3/tio2 catalysts ce doping methods NH3 selective catalytic reduction NOx Dispersion state REDUCIBILITY Br?nsted acid sites
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H_2O和SO_2对Ce(1)Mn(3)Ti催化剂催化氧化NO性能的影响 被引量:4
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作者 李小海 张舒乐 +1 位作者 贾勇 钟秦 《燃料化学学报》 EI CAS CSCD 北大核心 2012年第7期866-871,共6页
为了提高MNOx/TiO2催化剂催化氧化NO的活性,在载体TiO2上负载醋酸锰的同时掺杂了一定量的硝酸铈,构成了Ce(1)Mn(3)Ti催化剂,并对催化剂进行XRD、BET和XPS等表征。重点考察了H2O和SO2对催化剂活性的影响,通过FT-IR、SEM和BET等表征手段... 为了提高MNOx/TiO2催化剂催化氧化NO的活性,在载体TiO2上负载醋酸锰的同时掺杂了一定量的硝酸铈,构成了Ce(1)Mn(3)Ti催化剂,并对催化剂进行XRD、BET和XPS等表征。重点考察了H2O和SO2对催化剂活性的影响,通过FT-IR、SEM和BET等表征手段对毒化前后的催化剂组成及结构进行了分析。结果表明,Ce(1)Mn(3)Ti催化剂具有较好的活性,在空速41 000 h-1、NO体积分数为300×10-6及O2含量10%的条件下,反应温度200℃时NO转化率可达58%,250℃时NO转化率达到最高值85%。单独加入4%H2O使得催化剂活性降低,升高反应温度,H2O对催化剂的影响减弱;同时通入4%H2O和100×10-6SO2,在反应温度250℃时,NO转化率下降并维持在48%左右,停止通入后恢复到61%。H2O和SO2使催化剂活性物种硫酸盐化失活。 展开更多
关键词 NO 催化氧化 抗硫抗水 ce掺杂mnox/tio2
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