{"currentpage":1,"firstResult":0,"maxresult":10,"pagecode":5,"pageindex":{"endPagecode":5,"startPagecode":1},"records":[{"abstractinfo":"采用量子化学方法(ONIOM,B3LYP/6-31G(d,p):HF/3-21G)研究了锂型丝光沸石(LiMOR)的结构及其对胺类分子的吸附性能.在校正基组迭加误差的基础上计算得到氨、甲胺、二甲胺和三甲胺分子的吸附热分别为117.6,132.7,122.2和106.0kJ/mol,表明胺分子在LiMOR分子筛上吸附强度的次序为三甲胺＜氨＜二甲胺＜甲胺.通过结构优化得到了吸附复合物的平衡几何参数、电子结构数据以及N-H键伸缩振动频率,胺分子与分子筛之间的主要作用力为氮上的孤对电子和锂离子之间的静电作用力,胺分子与分子筛骨架氧之间的弱氢键作用对其吸附有一定的稳定作用.","authors":[{"authorName":"蒋南","id":"1ece1805-fa19-4856-9367-49ab7db5bd50","originalAuthorName":"蒋南"},{"authorName":"<span style=\"color:red\">袁</span><span style=\"color:red\">淑</span><span style=\"color:red\">萍</span>","id":"e67bc9db-27d6-43cf-bbb9-acb2e66a0920","originalAuthorName":"袁淑萍"},{"authorName":"秦张峰","id":"0e5b64b9-8fcb-40ac-b796-4f483e297d7c","originalAuthorName":"秦张峰"},{"authorName":"王建国","id":"0a13279b-e1dc-4fca-ad69-fb1dcb5df2b8","originalAuthorName":"王建国"},{"authorName":"焦海军","id":"b8172673-0276-479d-9eee-2fc58122cede","originalAuthorName":"焦海军"},{"authorName":"李永旺","id":"1e6675fa-9e47-45eb-8c6a-07910a92d66d","originalAuthorName":"李永旺"}],"doi":"","fpage":"779","id":"6551c1ae-d174-45b5-a78c-a41c3bd455af","issue":"10","journal":{"abbrevTitle":"CHXB","coverImgSrc":"journal/img/cover/CHXB.jpg","id":"18","issnPpub":"0253-9837","publisherId":"CHXB","title":"催化学报   "},"keywords":[{"id":"b76527b3-5d05-4b8f-8a20-be2a56ada5d2","keyword":"胺","originalKeyword":"胺"},{"id":"2542c2b5-20ff-47cd-a5a5-d822d77e45a2","keyword":"吸附","originalKeyword":"吸附"},{"id":"3a938e42-747e-4a55-9510-b0e1295b1b93","keyword":"锂","originalKeyword":"锂"},{"id":"f21a8f33-7945-45a5-b7fa-ef0b0417f9ce","keyword":"丝光沸石","originalKeyword":"丝光沸石"},{"id":"0942d5f2-15cf-4cac-9d6f-63f63ca2bcd3","keyword":"ONIOM","originalKeyword":"ONIOM"},{"id":"162340d0-511e-4706-aef6-2fcb41cc6821","keyword":"量子化学","originalKeyword":"量子化学"}],"language":"zh","publisherId":"cuihuaxb200410004","title":"胺类分子在LiMOR分子筛中吸附的量子化学研究","volume":"25","year":"2004"},{"abstractinfo":"用从头计算Hartree-Fock方法研究了MoO3(010)和(100)晶面上几种结构不等价氧的成键特征和电子结构,并考察了H+在不同氧位上的吸附性能以及吸附后形成的OH从表面脱附的性质.结果表明,在氧化钼晶体中,钼氧原子间的成键具有离子性和共价性相结合的特性,且几种不等价氧与钼之间的成键性质各不相同:端氧或不对称桥氧与钼的成键具有较强的共价性,而对称桥氧具有较强的离子性;H+在MoO3(010)和(100)晶面上几种不等价氧位都能形成稳定的吸附,而在端氧位的吸附最稳定;H+吸附形成的OH都与表面有较强的作用,端氧位的OH最难脱附,而桥氧位的OH在表面的活动性较大,故桥氧位很可能是丙烯选择氧化过程中脱氢反应的活性中心.","authors":[{"authorName":"<span style=\"color:red\">袁</span><span style=\"color:red\">淑</span><span style=\"color:red\">萍</span>","id":"adc179d1-6497-4f88-b1e2-5cfd2d707701","originalAuthorName":"袁淑萍"},{"authorName":"王建国","id":"20080ead-bf91-4132-ab39-c429c1737c98","originalAuthorName":"王建国"},{"authorName":"李永旺","id":"5bc0e9ff-8444-4d5b-9389-3e28157fad9c","originalAuthorName":"李永旺"},{"authorName":"彭少逸","id":"cb57355a-e974-4eac-9cbf-05266b239ffc","originalAuthorName":"彭少逸"}],"doi":"","fpage":"263","id":"65875120-82f3-43de-9a91-c31b4578d849","issue":"3","journal":{"abbrevTitle":"CHXB","coverImgSrc":"journal/img/cover/CHXB.jpg","id":"18","issnPpub":"0253-9837","publisherId":"CHXB","title":"催化学报   "},"keywords":[{"id":"ef5c4444-1ef6-4936-9c4e-71227b8d20e1","keyword":"氧化钼","originalKeyword":"氧化钼"},{"id":"69542e19-be57-49b4-98dd-54e04b9b3a00","keyword":"从头计算","originalKeyword":"从头计算"},{"id":"405cd150-0dab-41e7-b28f-5ba1ddd87f8c","keyword":"成键特征","originalKeyword":"成键特征"},{"id":"d5e47280-772c-4eea-ae82-1f9478cac244","keyword":"电子结构","originalKeyword":"电子结构"},{"id":"803870e0-9660-4456-9429-a279834d486e","keyword":"质子吸附","originalKeyword":"质子吸附"}],"language":"zh","publisherId":"cuihuaxb200103014","title":"氧化钼表面不同氧位对氢吸附性能的从头计算研究","volume":"22","year":"2001"},{"abstractinfo":"用24T模型和两种ONIOM2方法(QM/QM和QM/MM)研究了杂原子H-AlMOR和H-BMOR分子筛的结构、酸性及其对吡啶的吸附性能. 吸附热以及分子筛的几何结构和电子结构数据表明, H-BMOR的B酸性远远弱于H-AlMOR, 因此二者可分别应用于对酸性要求不同的催化反应. 采用QM/QM计算得到的吡啶在H-AlMOR上的吸附热(219.3 kJ/mol)与实验结果(200 kJ/mol)比较接近. QM/QM方法尽管耗时较多,但能得到更精确的结果,而QM/MM方法可用于定性研究及对模型结构的初步预测. 吸附复合物的结构参数及红外振动频率等数据表明,吡啶在两种分子筛上吸附时均发生了质子转移,生成PyH+…ZeO-离子对. 此外,吸附复合物中还存在多重氢键作用.","authors":[{"authorName":"<span style=\"color:red\">袁</span><span style=\"color:red\">淑</span><span style=\"color:red\">萍</span>","id":"4251a81d-efe6-4d9c-a958-a860c8b4e8b5","originalAuthorName":"袁淑萍"},{"authorName":"段云波","id":"de48b073-da2c-4e6d-b592-0a3f363eab99","originalAuthorName":"段云波"},{"authorName":"王建国","id":"4e42a1f0-87d6-416d-bd74-45bc152999fa","originalAuthorName":"王建国"},{"authorName":"李永旺","id":"c65496c8-448f-4385-8634-d64761a0694c","originalAuthorName":"李永旺"},{"authorName":"焦海军","id":"72b47c74-d3b9-4ad0-ba0e-9926b6b21de7","originalAuthorName":"焦海军"}],"doi":"","fpage":"664","id":"694070f2-26c1-4952-be36-e08f93c85fa9","issue":"8","journal":{"abbrevTitle":"CHXB","coverImgSrc":"journal/img/cover/CHXB.jpg","id":"18","issnPpub":"0253-9837","publisherId":"CHXB","title":"催化学报   "},"keywords":[{"id":"284f68b6-78e2-40f6-bbcc-a700694c0e31","keyword":"丝光沸石","originalKeyword":"丝光沸石"},{"id":"96c6478b-b5c3-4b9e-8fd5-c541fe60ceff","keyword":"吡啶","originalKeyword":"吡啶"},{"id":"128d38ef-f5f3-4e63-8d12-33fe0679b274","keyword":"吸附","originalKeyword":"吸附"},{"id":"429ac92d-45e2-49ab-8ae9-2fa8eb277d29","keyword":"ONIOM方法","originalKeyword":"ONIOM方法"},{"id":"006aadf2-e4af-4311-9838-8a7522994d9c","keyword":"量子化学","originalKeyword":"量子化学"}],"language":"zh","publisherId":"cuihuaxb200608006","title":"吡啶在H-MOR分子筛孔道中吸附的量子化学研究","volume":"27","year":"2006"},{"abstractinfo":"","authors":[],"doi":"","fpage":"15996","id":"89f0c0e1-ef04-497b-aca3-75a825cec69c","issue":"16","journal":{"abbrevTitle":"GNCL","coverImgSrc":"journal/img/cover/GNCL.jpg","id":"33","issnPpub":"1001-9731","publisherId":"GNCL","title":"功能材料"},"keywords":[{"id":"fac82d8b-22c9-4289-8748-21715dca362d","keyword":"","originalKeyword":""}],"language":"zh","publisherId":"gncl201516003","title":"<span style=\"color:red\">袁</span>家虎研究员简介","volume":"","year":"2015"},{"abstractinfo":"针对V2O3产品中硫的测定既无方法也无标样的问题,经大量试验研究选择了硫含量相近、基体相同的钒渣标样,作为分析V2O3中硫的量值传递标准,确认了燃烧碘量法作为其分析方法.","authors":[{"authorName":"易桂华","id":"abfdeba8-3338-4da0-8aab-532eea728d43","originalAuthorName":"易桂华"},{"authorName":"彭利<span style=\"color:red\">萍</span>","id":"34fd6fa1-206f-4984-a073-412a75797c7f","originalAuthorName":"彭利萍"},{"authorName":"李吉春","id":"35593491-d9c8-425c-9c48-fd4f69679091","originalAuthorName":"李吉春"}],"doi":"10.3969/j.issn.1004-7638.2004.01.013","fpage":"66","id":"9e5ab8c8-bd48-4337-b59e-5183d7b81a74","issue":"1","journal":{"abbrevTitle":"GTFT","coverImgSrc":"journal/img/cover/gtft1.jpg","id":"28","issnPpub":"1004-7638","publisherId":"GTFT","title":"钢铁钒钛"},"keywords":[{"id":"0082bfe3-9962-4b17-a573-ec12ce42618d","keyword":"钒渣","originalKeyword":"钒渣"},{"id":"406d65b1-88fc-40c5-aba5-639dcc407343","keyword":"V2O3","originalKeyword":"V2O3"},{"id":"e15a7f16-c3c5-4341-adca-78e6ce629516","keyword":"硫","originalKeyword":"硫"},{"id":"37278b81-ff75-437d-be79-4d983b488885","keyword":"燃烧碘量法","originalKeyword":"燃烧碘量法"}],"language":"zh","publisherId":"gtft200401013","title":"苟<span style=\"color:red\">淑</span>云燃烧碘量法测定V2O3中的硫","volume":"25","year":"2004"},{"abstractinfo":"由于纤维聚集体不同于紧密结构材料，在用XPS测定分析纤维表面结构时，电子被电离射出的量要小得多，测定的灵敏度较低。通常纤维的聚集结构越紧密，对测定分析结果越有利，机织物是较好的测试材料形式。在对纤维表面元素含量测定时，低含量成分有变小的趋势，而高含量成分有变大的趋势。在测定分析纤维表面元素含量时，这种影响趋势对测定低含量成分可能会有较大的影响。","authors":[{"authorName":"<span style=\"color:red\">袁</span>骏","id":"d2bdde65-ad9d-4ef2-961b-15318908ebfe","originalAuthorName":"袁骏"}],"doi":"10.3969/j.issn.1673-2812.2001.01.019","fpage":"73","id":"14f11ad7-3261-4268-801b-c8dbb0f87427","issue":"1","journal":{"abbrevTitle":"CLKXYGCXB","coverImgSrc":"journal/img/cover/CLKXYGCXB.jpg","id":"13","issnPpub":"1673-2812","publisherId":"CLKXYGCXB","title":"材料科学与工程学报"},"keywords":[{"id":"8f1ca8ba-4d5d-446c-8d3e-e208386ce33a","keyword":"XPS","originalKeyword":"XPS"},{"id":"3f6925a7-74f5-42ac-a9bd-9304a0f120ca","keyword":"纤维","originalKeyword":"纤维"},{"id":"4927a633-5d12-46d9-8ea1-0882fa75064b","keyword":"测试灵敏度","originalKeyword":"测试灵敏度"},{"id":"329a2711-a534-4353-9ad5-cf87e1c2d55e","keyword":"表面结构","originalKeyword":"表面结构"}],"language":"zh","publisherId":"clkxygc200101019","title":"纺织纤维表面的X光电子能谱研究<span style=\"color:red\">袁</span>骏","volume":"19","year":"2001"},{"abstractinfo":"第1期1 6 12 17 21 25 3138科49 53 60 64 6871B B B B B B B B B B B B B BB物料加热过程的最优准则及优化理论的研究················································……李宗瑞陆钟武Fe(III卜HZs仇一NaZS仇水溶液体系的离子平衡····,·····································……伍志春于<span style=\"color:red\">淑</span>秋LIF一KCI熔盐溶液的径向分布函数··....","authors":[],"categoryName":"|","doi":"","fpage":"182","id":"914cfdd4-4adb-40c3-b6ed-7250c6b4be28","issue":"6","journal":{"abbrevTitle":"JSXB","coverImgSrc":"journal/img/cover/JSXB.jpg","id":"48","issnPpub":"0412-1961","publisherId":"JSXB","title":"金属学报"},"keywords":[],"language":"zh","publisherId":"0412-1961_1991_6_11","title":"金属学报 第27卷 B辑1991年总目次","volume":"27","year":"1991"},{"abstractinfo":"李维格先生是近代中国的政治家、实业家和教育家,曾倡导推进戊戌变法、创办汉冶<span style=\"color:red\">萍</span>有限公司,主持上海交通大学工作,还捐出巨额家产支持中国的高等教育事业.在冶金方面,他多次出国考察,改进炼钢设备,注重培养中国工程技术人员,创办了最早的冶金职业专门学校,并大胆改革钢铁企业用人和管理制度,是近代中国冶金业伟大的拓荒者和奠基人,为中国钢铁冶炼的近代化和民族工程技术人员的培育做出了重要贡献.","authors":[{"authorName":"王同起","id":"f18fa3d2-a890-403a-9d84-3e712418ba0f","originalAuthorName":"王同起"}],"doi":"10.3969/j.issn.1006-9356.2008.12.011","fpage":"48","id":"4633d2b0-0d88-4f96-9f06-22d53243d05e","issue":"12","journal":{"abbrevTitle":"ZGYJ","coverImgSrc":"journal/img/cover/ZGYJ.jpg","id":"87","issnPpub":"1006-9356","publisherId":"ZGYJ","title":"中国冶金"},"keywords":[{"id":"00d4ecf1-67d3-44ce-9070-1a5646ae7173","keyword":"李维格","originalKeyword":"李维格"},{"id":"31ab5e2c-cf63-496d-a84f-e2b253095d6c","keyword":"钢铁","originalKeyword":"钢铁"},{"id":"9201d38d-f8c6-4587-8614-8aae45f1bbb1","keyword":"拓荒","originalKeyword":"拓荒"}],"language":"zh","publisherId":"zgyj200812011","title":"拓荒钢铁情系中华——记近代中国钢铁工业的奠基者李维格先生","volume":"18","year":"2008"},{"abstractinfo":"在会上交流已公开发表文章题录区域碳钢土壤腐蚀数据模式识别研究李洪锡,张<span style=\"color:red\">淑</span>泉,银耀德,高英发表于:腐蚀科学与防护技术,1993,5(l):70混凝土土壤腐蚀快速试验研究马孝轩,陈从庆,仇新刚发表于:腐蚀科学与防护jkk,1995,7():84模糊聚类分析在土壤腐蚀性评价中的应用来光铃,曹楚南,林海潮发表于:中国腐蚀与防护学报,1993,13(4):303我国典型地区大气腐蚀性的综合评价汪轩义,屈祖玉,李长荣发表于:腐蚀科学与防护技术,1995,7(4)钢铁材?...","authors":[],"categoryName":"|","doi":"","fpage":"213","id":"44eca084-fcee-497b-a062-438d6ea5ad11","issue":"3","journal":{"abbrevTitle":"FSXB","coverImgSrc":"journal/img/cover/腐蚀学报封面.jpg","id":"24","issnPpub":"2667-2669","publisherId":"FSXB","title":"腐蚀学报（英文）"},"keywords":[],"language":"zh","publisherId":"1002-6495_1995_3_19","title":"在会上交流已公开发表文章题录","volume":"7","year":"1995"},{"abstractinfo":"ＮｉＡｌ－２０ａｔ％Ｆｅ合金的高温氧化与热腐蚀行为王<span style=\"color:red\">淑</span>荷，郭建亭，赖万慧，谭明晖李辉，孙超（中国科学院金属研究所沈阳１１００１５）１引言ＮＩＡＩ金属间化合物具有熔点高、密度低、热传导性好和抗高温氧化能力优异等特点，是一种很有前途的航空航天耐热结构材料；但由于其室温塑性差，超过５００ｏＣ时的高温强度低、限制了它们的应用Ｉ‘－３ｊ．近年来发现加入Ｆｅ可提高ＮＩＡＩ的低温塑性，并提高其高温强度ｌ‘?...","authors":[{"authorName":"王<span style=\"color:red\">淑</span>荷","id":"b486ffb0-ab8b-42d1-9673-11d37f087959","originalAuthorName":"王淑荷"},{"authorName":"郭建亭","id":"e37a4b22-b241-450d-bf5f-a41d44c29444","originalAuthorName":"郭建亭"},{"authorName":"赖万慧","id":"9655e86f-3efb-474e-ad6b-1e51d16bcdf2","originalAuthorName":"赖万慧"},{"authorName":"谭明晖","id":"270c3e1a-93ca-4655-af40-64750caa83d6","originalAuthorName":"谭明晖"},{"authorName":"李辉","id":"d33afaa3-528e-4592-acae-5c1e6339d070","originalAuthorName":"李辉"},{"authorName":"孙超","id":"f2643b84-26fb-4059-ab38-7d9ff08b3853","originalAuthorName":"孙超"}],"categoryName":"|","doi":"","fpage":"135","id":"b1eb4453-d122-4654-8960-16dbae1accf9","issue":"2","journal":{"abbrevTitle":"ZGFSYFHXB","coverImgSrc":"journal/img/cover/中国腐蚀封面19-3期-01.jpg","id":"81","issnPpub":"1005-4537","publisherId":"ZGFSYFHXB","title":"中国腐蚀与防护学报"},"keywords":[{"id":"eb846ebf-becb-4bc6-bc12-2521e01d8d8e","keyword":"null","originalKeyword":"null"},{"id":"ca294c3b-75ce-4a9d-8515-0748a11839fe","keyword":"NiAl","originalKeyword":"NiAl"},{"id":"8200136c-ad88-4aeb-aa5d-d78b5f7a6bca","keyword":" Ni-Al-Fe","originalKeyword":" Ni-Al-Fe"},{"id":"4be38b7c-87f1-4e4d-adac-291226edf74b","keyword":"Oxidation","originalKeyword":"Oxidation"},{"id":"f5dbabac-ed80-4c6c-b341-8c81bc2b1ca1","keyword":"Hot corrosion","originalKeyword":"Hot corrosion"}],"language":"zh","publisherId":"1005-4537_1995_2_3","title":"NiAl-20at%Fe合金的高温氧化与热腐蚀行为","volume":"15","year":"1995"}],"totalpage":5,"totalrecord":48}