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气相原子氢与Pt(111)表面的相互作用: 体相氢物种的直接证据 气相原子氢与Pt(111)表面的相互作用: 体相氢物种的直接证据
Science in China. Series B, Chemistry Pub Date : 2006-08-20 DOI: 10.1360/ZB2006-36-4-304
姜志全, 黄伟新, 包信和
{"title":"气相原子氢与Pt(111)表面的相互作用: 体相氢物种的直接证据","authors":"姜志全, 黄伟新, 包信和","doi":"10.1360/ZB2006-36-4-304","DOIUrl":"https://doi.org/10.1360/ZB2006-36-4-304","url":null,"abstract":"在超高真空条件下利用高温钨丝裂解氢分子制备气相氢原子, 并研究了气相氢原子与Pt(111)表面的相互作用. 热脱附谱(TDS)结果表明气相分子氢在Pt(111)表面吸附生成表面吸附氢物种; 而气相原子氢在Pt(111)表面吸附不仅生成表面吸附氢物种, 而且能够生成体相氢物种. Pt(111)表面体相氢物种的热稳定性低于表面氢物种, 表明体相氢物种具有更高的能量. 这种弱吸附体相氢物种有可能是Pt表面催化加氢反应的活性氢物种.","PeriodicalId":49128,"journal":{"name":"Science in China. Series B, Chemistry","volume":"46 1","pages":"304-309"},"PeriodicalIF":0.0,"publicationDate":"2006-08-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"78749195","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
N—H…O红移氢键和蓝移氢键的理论研究 N—H…O红移氢键和蓝移氢键的理论研究
Science in China. Series B, Chemistry Pub Date : 2006-06-20 DOI: 10.1360/ZB2006-36-3-218
杨颙, 张为俊, 裴世鑫, 邵杰, 黄伟, 高晓明
{"title":"N—H…O红移氢键和蓝移氢键的理论研究","authors":"杨颙, 张为俊, 裴世鑫, 邵杰, 黄伟, 高晓明","doi":"10.1360/ZB2006-36-3-218","DOIUrl":"https://doi.org/10.1360/ZB2006-36-3-218","url":null,"abstract":"用理论方法研究了复合物HCHO…HNO, HCOOH…HNO, HCHO…NH 3 , HCOOH…NH 3 , HCHO…NH 2 F和HCOOH…NH 2 F分子间氢键. 在MP2/6-31+G(d,p), MP2/6-311++G(d,p), B3LYP/ 6-31+G(d,p)和B3LYP/6-311++G(d,p)水平上, 利用标准方法和均衡校正方法对6种复合物进行了几何优化和振动频率计算. 计算结果表明: 在复合物HCHO…HNO和HCOOH…HNO中, HNO中N—H键强烈收缩, 存在显著的N—H…O蓝移氢键. 在复合物HCHO…NH 3 , HCOOH…NH 3 , HCHO…NH 2 F和HCOOH…NH 2 F中, NH3和NH 2 F中N—H键伸长, 存在N—H…O红移氢键. 利用自然键轨道(NBO)分析表明, 电子供体轨道和电子受体轨道之间相互作用的稳定化能、电子密度重排、轨道再杂化和结构重组是决定氢键红移和蓝移的主要因素. 其中, 轨道间稳定化能属于键伸长效应, 电子密度重排、轨道再杂化和结构重组属于键收缩效应. 在复合物HCHO…HNO和HCOOH…HNO中, 由于键收缩效应处于优势地位导致N—H…O蓝移氢键存在. 在复合物HCHO…NH 3 , HCOOH…NH 3 , HCHO…NH 2 F和HCOOH…NH 2 F中, 键伸长效应居于主导地位,N—H…O红移氢键出现.","PeriodicalId":49128,"journal":{"name":"Science in China. Series B, Chemistry","volume":"3 1","pages":"218-226"},"PeriodicalIF":0.0,"publicationDate":"2006-06-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"84964130","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
固相微萃取-气相色谱-质谱联用测定海水和沉积物间隙水中的痕量多环芳烃 固相微萃取-气相色谱-质谱联用测定海水和沉积物间隙水中的痕量多环芳烃
Science in China. Series B, Chemistry Pub Date : 2006-06-20 DOI: 10.1360/032005-225
李庆玲, 徐晓琴, 黎先春, 王小如
{"title":"固相微萃取-气相色谱-质谱联用测定海水和沉积物间隙水中的痕量多环芳烃","authors":"李庆玲, 徐晓琴, 黎先春, 王小如","doi":"10.1360/032005-225","DOIUrl":"https://doi.org/10.1360/032005-225","url":null,"abstract":"建立了固相微萃取(SPME)与气相色谱-质谱(GC-MS)联用同时测定海水中16种多环芳烃的分析方法, 研究了萃取时间、盐度条件的影响. 同时用SPME的方法研究了海水中的溶解有机物(DOM)对多环芳烃萃取的影响. 计算出不同DOM浓度下多环芳烃 K DOM 与 K OW 的关系: C DOM =5 mg/L时, log K DOM = 0.7944 K OW + 0.773 ( R 2 = 0.91). C DOM =10 mg/L时, log K DOM = 0.7905 K OW + 0.668 ( R 2 = 0.97); C DOM =30 mg/L时, log K DOM = 0.714 K OW + 1.0407( R 2 = 0.91). 该法对16种多环芳烃的检出限为0.1~3.5 ng/L, 相对标准偏差(RSD, n =5)为 4%~23%. 用该法分析海洋环境中的痕量多环芳烃, 16种多环芳烃的平均回收率为88.2±20.4%, 方法快速、灵敏、简单, 适用于快速分析海水和沉积物间隙水样中的痕量多环芳烃.","PeriodicalId":49128,"journal":{"name":"Science in China. Series B, Chemistry","volume":"22 1","pages":"202-210"},"PeriodicalIF":0.0,"publicationDate":"2006-06-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"72528408","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Pt/K 2 La 2 Ti 3 O 10 催化剂的合成及其光催化分解甲醇水溶液制氢 Pt/K 2 La 2 Ti 3 O 10 催化剂的合成及其光催化分解甲醇水溶液制氢
Science in China. Series B, Chemistry Pub Date : 2006-04-20 DOI: 10.1360/032005-93
崔文权, 刘利, 冯良荣, 徐成华, 李子健, 吕绍洁, 邱发礼
{"title":"Pt/K 2 La 2 Ti 3 O 10 催化剂的合成及其光催化分解甲醇水溶液制氢","authors":"崔文权, 刘利, 冯良荣, 徐成华, 李子健, 吕绍洁, 邱发礼","doi":"10.1360/032005-93","DOIUrl":"https://doi.org/10.1360/032005-93","url":null,"abstract":"用高温固相法合成了具有类钙钛矿型结构的层状化合物K 2 La 2 Ti 3 O 10 , 用XRD, UV-DRS对其进行表征. 利用不同还原方法制备了Pt/K 2 La 2 Ti 3 O 10 光催化剂, 并且用脉冲氢氧滴定法(HOT)测定了K 2 La 2 Ti 3 O 10 表面Pt的分散度. 考察了Pt/K 2 La 2 Ti 3 O 10 光催化分解甲醇水溶液制氢的活性. 比较了负载Pt与负载Ni和纯的K 2 La 2 Ti 3 O 10 的光催化活性. 研究了Pt负载量、不同还原方法对光催化分解水制氢反应活性的影响. 在最佳的Pt负载量2%(质量百分比)下, 产氢速率达到233.88 mmol·h −1 . 讨论了该催化剂的能带结构及反应机理.","PeriodicalId":49128,"journal":{"name":"Science in China. Series B, Chemistry","volume":"51 1","pages":"139-144"},"PeriodicalIF":0.0,"publicationDate":"2006-04-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"79794393","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
可见光照射下负载2,2´-联吡啶铁(II)的层状粘土催化剂活化分子氧降解染料污染物 可见光照射下负载2,2´-联吡啶铁(II)的层状粘土催化剂活化分子氧降解染料污染物
Science in China. Series B, Chemistry Pub Date : 2006-04-20 DOI: 10.1360/ZB2006-36-2-110
程明明, 孙振英, 马万红, 陈春城, 赵进才, 王正平
{"title":"可见光照射下负载2,2´-联吡啶铁(II)的层状粘土催化剂活化分子氧降解染料污染物","authors":"程明明, 孙振英, 马万红, 陈春城, 赵进才, 王正平","doi":"10.1360/ZB2006-36-2-110","DOIUrl":"https://doi.org/10.1360/ZB2006-36-2-110","url":null,"abstract":"在可见光照射下, 负载有2,2´-联吡啶铁(II)络合物的Laponite粘土能够有效地活化分子氧降解染料罗丹明B, 在水溶液中的2,2´-联吡啶铁(II)络合物则没有任何光催化活性. 该催化剂能够循环降解罗丹明B并且保持很好的光催化活性, 粘土催化剂易于通过离心或者沉降从体系中分离. 测定了光催化剂降解罗丹明B的TOC去除率和体系中的活性氧物种, 并且对催化反应机理进行了讨论.","PeriodicalId":49128,"journal":{"name":"Science in China. Series B, Chemistry","volume":"15 1","pages":"110-112"},"PeriodicalIF":0.0,"publicationDate":"2006-04-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"75557007","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
分子线电导问题的密度泛函研究：分子-电极耦合形貌以及分子间相互作用对传输特性的影响 分子线电导问题的密度泛函研究：分子-电极耦合形貌以及分子间相互作用对传输特性的影响
Science in China. Series B, Chemistry Pub Date : 2006-04-20 DOI: 10.1360/ZB2006-36-2-113
齐元华, 关大任, 刘成卜
{"title":"分子线电导问题的密度泛函研究：分子-电极耦合形貌以及分子间相互作用对传输特性的影响","authors":"齐元华, 关大任, 刘成卜","doi":"10.1360/ZB2006-36-2-113","DOIUrl":"https://doi.org/10.1360/ZB2006-36-2-113","url":null,"abstract":"采用基于密度泛函(DFT)的非平衡态Green函数方法(non-equilibrium Green functions, NEGF), 计算了耦合于两个面心立方Au(111)表面间的对苯二硫酚(Di-thiol benzene, DTB)分子的电导性质. 讨论了偏压、分子-表面耦合形貌、分子间相互作用等因素对电荷传输特性的影响. 结果显示, DTB分子顶端H原子的存在会显著降低分子的透射系数, 减小分子的微分电导(d I /d V ). 当在两极间移动分子时, 电导存在极大值. 分子间的相互作用会显著改变分子的输运性质.","PeriodicalId":49128,"journal":{"name":"Science in China. Series B, Chemistry","volume":"25 1","pages":"113-118"},"PeriodicalIF":0.0,"publicationDate":"2006-04-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"82702636","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
异金属1D配位聚合物{[CuLZn·CuLZn(H 2 O)]·H 2 O} n 的合成、表征、性质及晶体结构 异金属1D配位聚合物{[CuLZn·CuLZn(H 2 O)]·H 2 O} n 的合成、表征、性质及晶体结构
Science in China. Series B, Chemistry Pub Date : 2006-02-20 DOI: 10.1360/ZB2006-36-1-47
陶偌偈, 李付安, 臧双全, 程延祥, 牛景杨
{"title":"异金属1D配位聚合物{[CuLZn·CuLZn(H 2 O)]·H 2 O} n 的合成、表征、性质及晶体结构","authors":"陶偌偈, 李付安, 臧双全, 程延祥, 牛景杨","doi":"10.1360/ZB2006-36-1-47","DOIUrl":"https://doi.org/10.1360/ZB2006-36-1-47","url":null,"abstract":"合成了铜锌异金属一维链状配位聚合物, 并通过IR谱、元素分析、热分析的方法对其进行了表征和性质研究, 利用X射线单晶衍射方法对晶体结构进行了测定. 该化合物为具有{[CuLZn·CuLZn(H 2 O)]·H 2 O} n 化学组成的一维链状配位聚合物(H 4 L=N-(3-羧基水杨醛)-N′-(2-羟基苯甲酰基)乙撑二胺), 其结构单元为由两个不对称四核单元组成的两种不同的四核环, 这两种环由羧基桥联形成了1D链状配位聚合物.","PeriodicalId":49128,"journal":{"name":"Science in China. Series B, Chemistry","volume":"759 1","pages":"47-52"},"PeriodicalIF":0.0,"publicationDate":"2006-02-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"76899936","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
若干SO 2 电子态的势能面 若干SO 2 电子态的势能面
Science in China. Series B, Chemistry Pub Date : 2006-02-20 DOI: 10.1360/ZB2006-36-1-36
李安阳, 索兵, 文振翼, 王育彬
{"title":"若干SO 2 电子态的势能面","authors":"李安阳, 索兵, 文振翼, 王育彬","doi":"10.1360/ZB2006-36-1-36","DOIUrl":"https://doi.org/10.1360/ZB2006-36-1-36","url":null,"abstract":"用MRPT2//CASSCF方法和cc-pVTZ基组构建了SO 2 分子基态1 1 A 1 和低激发态2 1 A 1 , 1 1 A 2 , 1 1 B 1 , 1 1 B 2 , 1 3 A 1 , 1 3 A 2 , 1 3 B 1 , 1 3 B 2 共9个电子态的势能面一维切面. 预测了各态的稳定构型, 激发态的绝热激发能, 与实验数据以及前人的计算有很好的一致性. 对势能面的相交和避免相交情况做了细致的讨论.","PeriodicalId":49128,"journal":{"name":"Science in China. Series B, Chemistry","volume":"75 1","pages":"36-41"},"PeriodicalIF":0.0,"publicationDate":"2006-02-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"72824684","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
太子参环肽B(Heterophyllin B, HB)的酶环化反应 太子参环肽B(Heterophyllin B, HB)的酶环化反应
Science in China. Series B, Chemistry Pub Date : 2005-12-20 DOI: 10.1360/ZB2005-35-6-455
贾爱群, 李湘, 谭宁华, 刘小烛, 沈月毛, 周俊
{"title":"太子参环肽B(Heterophyllin B, HB)的酶环化反应","authors":"贾爱群, 李湘, 谭宁华, 刘小烛, 沈月毛, 周俊","doi":"10.1360/ZB2005-35-6-455","DOIUrl":"https://doi.org/10.1360/ZB2005-35-6-455","url":null,"abstract":"利用从 Pseudostellaria heterophylla 提取分离的粗酶PH-1, 以链八肽NH 2 -Gly 1 -Gly 2 -Leu-Pro-Pro-Pro-Ile-Phe-COOH (4)为底物成功地进行了太子参环肽B(heterophyllin B (HB))的环化反应, 并利用TLC, HPLC, M, NMR以及同位素标记等手段对反应产物进行了分析和确证.","PeriodicalId":49128,"journal":{"name":"Science in China. Series B, Chemistry","volume":"22 1","pages":"455-458"},"PeriodicalIF":0.0,"publicationDate":"2005-12-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"86901899","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 1
NO 2 在NaCl表面的非均相反应研究 NO 2 在NaCl表面的非均相反应研究
Science in China. Series B, Chemistry Pub Date : 2005-12-20 DOI: 10.1360/ZB2005-35-6-506
李宏军 朱彤 丁杰 陈琦 徐冰烨
{"title":"NO 2 在NaCl表面的非均相反应研究","authors":"李宏军 朱彤 丁杰 陈琦 徐冰烨","doi":"10.1360/ZB2005-35-6-506","DOIUrl":"https://doi.org/10.1360/ZB2005-35-6-506","url":null,"abstract":"采用新的样品制备方法和气-固自由扩散的实验方式, 使用漫反射傅立叶转换红外光谱原位反应器, 结合离子色谱、X-射线光电子能谱、扫描电子显微镜等分析方法, 研究了NO 2 在NaCl表面的非均相反应. 研究表明反应不只是发生在颗粒物表面, 体相也参与了反应; 颗粒物表面的活性点对反应起决定作用, 同时测定了反应级数为二级, 反应摄取系数为(1.54±0.70)× 10NO −5 .","PeriodicalId":49128,"journal":{"name":"Science in China. Series B, Chemistry","volume":"22 1","pages":"506-517"},"PeriodicalIF":0.0,"publicationDate":"2005-12-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"84618387","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
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