{"currentpage":1,"firstResult":0,"maxresult":10,"pagecode":5,"pageindex":{"endPagecode":5,"startPagecode":1},"records":[{"abstractinfo":"采用<span style=\"color:red\">密度</span><span style=\"color:red\">泛</span><span style=\"color:red\">函</span><span style=\"color:red\">理论</span>巾的广义梯度近似(GGA)的PW91方法结合周期性平板模型,研究了H2O,OH和O在立方ZrO2(110)面上不同<span style=\"color:red\">吸附</span>位的<span style=\"color:red\">吸附</span>.结果表明,在bridge位H2O以垂直底物甲面氢原子向上模式<span style=\"color:red\">吸附</span>在立方ZrO2(110)而时发牛<span style=\"color:red\">解离</span>形成表面羟基,<span style=\"color:red\">吸附</span>能为150.5 kJ/mo1.而在top位H2O以垂直底物平面氢原子向下模式<span style=\"color:red\">吸附</span>为物理<span style=\"color:red\">吸附</span>,<span style=\"color:red\">吸附</span>能为14.8 kJ/mo1.OH和O在立方ZrO2(110)面的最佳<span style=\"color:red\">吸附</span>位是top位,其<span style=\"color:red\">吸附</span>能分别为241.5和209.1 kJ/mo1.同时分析了Mulliken布居、态<span style=\"color:red\">密度</span>和伸缩振动频率.","authors":[{"authorName":"杨亚丽","id":"871a0bf4-8b1a-4013-9daf-823955b15cef","originalAuthorName":"杨亚丽"},{"authorName":"陆春海","id":"91992df4-2ba1-498e-aad2-e9dd86765775","originalAuthorName":"陆春海"},{"authorName":"黄娟","id":"8101bde3-ad2f-437f-829a-2bb6c0e224b5","originalAuthorName":"黄娟"},{"authorName":"李奕","id":"4bc1d4ef-34c9-4435-b838-ae2aa1dec1f3","originalAuthorName":"李奕"},{"authorName":"陈文凯","id":"5e9f946c-b92b-405f-9b8c-8d2c3f99671d","originalAuthorName":"陈文凯"}],"doi":"","fpage":"328","id":"5e54ad46-47f9-4ea9-90b1-40e1f2983930","issue":"4","journal":{"abbrevTitle":"CHXB","coverImgSrc":"journal/img/cover/CHXB.jpg","id":"18","issnPpub":"0253-9837","publisherId":"CHXB","title":"催化学报   "},"keywords":[{"id":"a96ed07a-9714-4474-a6c2-998bc61ab051","keyword":"水","originalKeyword":"水"},{"id":"285c3f20-adf0-43f3-928e-3b3eb2643e24","keyword":"二氧化锆","originalKeyword":"二氧化锆"},{"id":"4d0d504a-c2b3-4913-917e-f80ff7c0d24c","keyword":"<span style=\"color:red\">密度</span><span style=\"color:red\">泛</span><span style=\"color:red\">函</span><span style=\"color:red\">理论</span>:<span style=\"color:red\">吸附</span>:<span style=\"color:red\">解离</span>","originalKeyword":"密度泛函理论:吸附:解离"}],"language":"zh","publisherId":"cuihuaxb200904011","title":"水分子在立方 ZrO2(110) 面<span style=\"color:red\">吸附</span>与<span style=\"color:red\">解离</span>的<span style=\"color:red\">密度</span><span style=\"color:red\">泛</span><span style=\"color:red\">函</span><span style=\"color:red\">理论</span>研究","volume":"30","year":"2009"},{"abstractinfo":"采用<span style=\"color:red\">密度</span><span style=\"color:red\">泛</span><span style=\"color:red\">函</span><span style=\"color:red\">理论</span>研究了氢气在镍掺杂的镁(0001)面上的<span style=\"color:red\">解离</span><span style=\"color:red\">吸附</span>过程.通过固定键长法计算得到氢分子在镍掺杂的镁(0001)面上的<span style=\"color:red\">解离</span>能垒为0.09 eV,而在清洁镁(0001)面上,氢气的<span style=\"color:red\">解离</span>能垒为1.15 eV.电子结构分析表明,<span style=\"color:red\">解离</span>能垒的降低是由于氢分子与表面镍原子形成反馈键并被填充所致.这一计算结果表明,在镁中加入过渡金属催化剂会大大提高储氢材料的动力学性能.","authors":[{"authorName":"江涛","id":"0ef9792d-b9de-4352-8227-c1736ac86b1e","originalAuthorName":"江涛"},{"authorName":"褚海亮","id":"01b412b5-d1f9-4eac-aa3a-a502c2f2149d","originalAuthorName":"褚海亮"},{"authorName":"齐艳妮","id":"4071bd19-4e26-4b90-93b6-9d1c6710fea2","originalAuthorName":"齐艳妮"},{"authorName":"李微雪","id":"62e873c5-e06e-4acb-9234-cf717d934271","originalAuthorName":"李微雪"},{"authorName":"孙立贤","id":"b84fbea2-d3dd-4c9b-954c-39905c5f0834","originalAuthorName":"孙立贤"}],"doi":"","fpage":"1107","id":"39696350-01a2-4d0b-85ed-e3cf4b076b62","issue":"12","journal":{"abbrevTitle":"CHXB","coverImgSrc":"journal/img/cover/CHXB.jpg","id":"18","issnPpub":"0253-9837","publisherId":"CHXB","title":"催化学报   "},"keywords":[{"id":"d565f1c3-63bc-4102-9aab-c4398280abd7","keyword":"镍","originalKeyword":"镍"},{"id":"e66e1bfd-acf0-49aa-b7bb-9c3f66e41aef","keyword":"镁","originalKeyword":"镁"},{"id":"6c3b6bfa-c26c-44ae-be75-b0054c6bee6d","keyword":"掺杂","originalKeyword":"掺杂"},{"id":"fd0fdd31-3d0c-49ff-be8d-c3e1445b5762","keyword":"储氢材料","originalKeyword":"储氢材料"},{"id":"880b10e7-8bfd-4aa1-973c-5ce48d3107fd","keyword":"<span style=\"color:red\">密度</span><span style=\"color:red\">泛</span><span style=\"color:red\">函</span><span style=\"color:red\">理论</span>","originalKeyword":"密度泛函理论"},{"id":"84baee00-beaf-4438-b772-fc152334caca","keyword":"氢气","originalKeyword":"氢气"},{"id":"8e3b246a-966e-4584-ba84-9ff0f65f9a01","keyword":"<span style=\"color:red\">解离</span>","originalKeyword":"解离"}],"language":"zh","publisherId":"cuihuaxb200712018","title":"镍掺杂的镁(0001)面上氢气<span style=\"color:red\">解离</span>的<span style=\"color:red\">密度</span><span style=\"color:red\">泛</span><span style=\"color:red\">函</span><span style=\"color:red\">理论</span>研究","volume":"28","year":"2007"},{"abstractinfo":"采用量子化学的<span style=\"color:red\">密度</span><span style=\"color:red\">泛</span><span style=\"color:red\">函</span><span style=\"color:red\">理论</span>方法,探讨了苯分子在CuCl(111)表面上不同覆盖度下不同<span style=\"color:red\">吸附</span>位上的平行<span style=\"color:red\">吸附</span>行为. 计算结果表明,随覆盖度的减小,<span style=\"color:red\">吸附</span>作用增强, Cl位上的<span style=\"color:red\">吸附</span>是稳定的<span style=\"color:red\">吸附</span>模式,在低覆盖度下<span style=\"color:red\">吸附</span>能约为74 kJ/mol, 在顶位和穴位上的<span style=\"color:red\">吸附</span>属于较弱的物理<span style=\"color:red\">吸附</span>. 同时对<span style=\"color:red\">吸附</span>前后的电子布居和态<span style=\"color:red\">密度</span>进行了分析. <span style=\"color:red\">吸附</span>过程中,苯分子的π电子向底物转移,同时Cu的 3d轨道的电子反馈给苯的反键π轨道.","authors":[{"authorName":"陈文凯","id":"841755e0-1380-4765-b634-147e508b2d37","originalAuthorName":"陈文凯"},{"authorName":"王霞","id":"70c7aa77-0617-4a8a-83ef-adbf591fdd21","originalAuthorName":"王霞"},{"authorName":"陈展虹","id":"97ac8a3b-978a-4d97-b047-e9550cd2a65f","originalAuthorName":"陈展虹"},{"authorName":"陆春海","id":"7643fc97-1be6-4f01-b9c5-e501ea954ab7","originalAuthorName":"陆春海"},{"authorName":"郑金德","id":"2eb2fbf6-96bf-4bc2-9275-bd2c0b5b9ce2","originalAuthorName":"郑金德"}],"doi":"","fpage":"748","id":"b973f3dc-13bf-49f4-98ce-5683427b667a","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":"49faf008-8d5a-42c4-91f7-96c927031489","keyword":"苯","originalKeyword":"苯"},{"id":"38aec17d-3163-4e04-9524-50ebafc9e4fd","keyword":"氯化亚铜","originalKeyword":"氯化亚铜"},{"id":"86ff9058-fd76-4bab-9ade-9dfe7f98d9aa","keyword":"<span style=\"color:red\">密度</span><span style=\"color:red\">泛</span><span style=\"color:red\">函</span><span style=\"color:red\">理论</span>","originalKeyword":"密度泛函理论"},{"id":"e482b7d1-0999-4807-8cb3-49eaf37ce44d","keyword":"<span style=\"color:red\">吸附</span>","originalKeyword":"吸附"},{"id":"828e43b0-bb5c-439c-b5ab-7e4e11393b56","keyword":"平板模型","originalKeyword":"平板模型"}],"language":"zh","publisherId":"cuihuaxb200808014","title":"苯在CuCl(111)表面<span style=\"color:red\">吸附</span>的<span style=\"color:red\">密度</span><span style=\"color:red\">泛</span><span style=\"color:red\">函</span><span style=\"color:red\">理论</span>研究","volume":"29","year":"2008"},{"abstractinfo":"采用<span style=\"color:red\">密度</span><span style=\"color:red\">泛</span><span style=\"color:red\">函</span><span style=\"color:red\">理论</span>探讨了2-氯噻吩分子在ah(111)表面上<span style=\"color:red\">吸附</span>行为.结果表明,平行的hol位及bridge位上的<span style=\"color:red\">吸附</span>最稳定.<span style=\"color:red\">吸附</span>后,2-氯噻吩键长发生明显变化,分子平面被扭曲,分子中C-H(Cl,S)相对于金属表面倾斜上翘.垂直<span style=\"color:red\">吸附</span>模式不如平行<span style=\"color:red\">吸附</span>模式稳定,但<span style=\"color:red\">吸附</span>后噻吩环未发生变形.hol及bridge<span style=\"color:red\">吸附</span>模式下2-氯噻吩的芳香性已遭破坏,噻吩环上的碳原子呈现准sp~3杂化.在平行的hol位<span style=\"color:red\">吸附</span>后,2-氯噻吩环累计得到0.77个电子,而Rh(111)表面累计失去1.19个电子.","authors":[{"authorName":"陈展虹","id":"f9fcd019-abf4-4aef-b2a8-ccaa703373e9","originalAuthorName":"陈展虹"},{"authorName":"丁开宁","id":"45b40a32-8d54-4220-b680-8f933ee09379","originalAuthorName":"丁开宁"},{"authorName":"徐香兰","id":"85ba0c88-ef93-4eac-bc39-3e98803839de","originalAuthorName":"徐香兰"},{"authorName":"李俊篯","id":"2faebe39-4ec1-48bf-acb2-c5abf1f985dd","originalAuthorName":"李俊篯"}],"doi":"10.3724/SP.J.1088.2010.90513","fpage":"49","id":"4496a11c-36e1-4c7a-9ad4-8f7787afc5d0","issue":"1","journal":{"abbrevTitle":"CHXB","coverImgSrc":"journal/img/cover/CHXB.jpg","id":"18","issnPpub":"0253-9837","publisherId":"CHXB","title":"催化学报   "},"keywords":[{"id":"d1ccf039-0ae0-409e-832c-8990f0ac83bf","keyword":"2-氯噻吩","originalKeyword":"2-氯噻吩"},{"id":"75d2764e-ceea-4b3d-a45b-1955c35234ad","keyword":"铑","originalKeyword":"铑"},{"id":"660dd205-e387-4229-83fd-74150508cf2a","keyword":"<span style=\"color:red\">密度</span><span style=\"color:red\">泛</span><span style=\"color:red\">函</span><span style=\"color:red\">理论</span>","originalKeyword":"密度泛函理论"},{"id":"7f48d107-743a-4b21-a273-9c94efd17416","keyword":"<span style=\"color:red\">吸附</span>","originalKeyword":"吸附"},{"id":"cf3e4618-cb85-44d6-a653-ff67d7698a7f","keyword":"平板模型","originalKeyword":"平板模型"}],"language":"zh","publisherId":"cuihuaxb201001009","title":"2-氯噻吩在Rh(111)表面<span style=\"color:red\">吸附</span>的<span style=\"color:red\">密度</span><span style=\"color:red\">泛</span><span style=\"color:red\">函</span><span style=\"color:red\">理论</span>研究","volume":"31","year":"2010"},{"abstractinfo":"采用<span style=\"color:red\">密度</span><span style=\"color:red\">泛</span><span style=\"color:red\">函</span><span style=\"color:red\">理论</span>(DFT)方法结合周期性平板模型,研究了二甲醚(DME)分子在Pt(100)表面上的<span style=\"color:red\">吸附</span>.通过对不同<span style=\"color:red\">吸附</span>位(顶位、空位和桥位)下的几何结构、<span style=\"color:red\">吸附</span>能和mulliken电荷布局计算发现,<span style=\"color:red\">吸附</span>后 C - O 键和 C - H 键都有不同程度的伸长, top位的<span style=\"color:red\">吸附</span>能最大, hcp位最小;top位<span style=\"color:red\">吸附</span>有利于 C - O 键的断裂, bri位<span style=\"color:red\">吸附</span>则更利于 C - H 键的断裂.","authors":[{"authorName":"刘慧","id":"8e0c2a5e-f68f-4031-902d-61575d8af62f","originalAuthorName":"刘慧"},{"authorName":"尹鸽平","id":"ec0728fe-fdbe-4fa4-b720-fb764fe5934f","originalAuthorName":"尹鸽平"},{"authorName":"李延伟","id":"e7bf8005-80c1-4584-b84e-708de603a9aa","originalAuthorName":"李延伟"},{"authorName":"陈刚","id":"9454d307-6eb8-491c-adf7-b76c04f0ecaa","originalAuthorName":"陈刚"},{"authorName":"路蕾蕾","id":"47b9bf73-c79d-4a1f-96fc-01827b5f16d4","originalAuthorName":"路蕾蕾"},{"authorName":"王振波","id":"e51dff8a-2b12-41a1-844a-ee22a9a399ee","originalAuthorName":"王振波"}],"doi":"","fpage":"1226","id":"97567a07-fe9f-42eb-95ef-bc178bb41d99","issue":"12","journal":{"abbrevTitle":"CHXB","coverImgSrc":"journal/img/cover/CHXB.jpg","id":"18","issnPpub":"0253-9837","publisherId":"CHXB","title":"催化学报   "},"keywords":[{"id":"78c508c4-465f-4f00-94d2-0c6683e50a88","keyword":"二甲醚","originalKeyword":"二甲醚"},{"id":"2f05acf2-0c12-4a2d-b116-02930683218f","keyword":"Pt(100)晶面","originalKeyword":"Pt(100)晶面"},{"id":"178bc7bc-3710-4309-81f3-2519e1fa9353","keyword":"<span style=\"color:red\">吸附</span>","originalKeyword":"吸附"},{"id":"a55618b3-82ab-4ccc-80c2-34ab77276b8a","keyword":"<span style=\"color:red\">密度</span><span style=\"color:red\">泛</span><span style=\"color:red\">函</span><span style=\"color:red\">理论</span>","originalKeyword":"密度泛函理论"}],"language":"zh","publisherId":"cuihuaxb200812008","title":"二甲醚在Pt(100)表面<span style=\"color:red\">吸附</span>的<span style=\"color:red\">密度</span><span style=\"color:red\">泛</span><span style=\"color:red\">函</span><span style=\"color:red\">理论</span>研究","volume":"29","year":"2008"},{"abstractinfo":"采用广义梯度近似(GGA)的<span style=\"color:red\">密度</span><span style=\"color:red\">泛</span><span style=\"color:red\">函</span><span style=\"color:red\">理论</span>(DFT)并结合平板模型,研究了CH_4在清洁Pd(111)及O改性的Pd(111)表面发生C-H键断裂的反应历程.优化了裂解过程中反应物、过渡态和产物的几何构型,获得了反应路径上各物种的<span style=\"color:red\">吸附</span>能及反应的活化能.结果表明,CH_4采用一个H原子指向表面的构型在Pd(111)表而的顶位<span style=\"color:red\">吸附</span>,CH_3的最稳定的<span style=\"color:red\">吸附</span>位置为顶位,OH,O和H的最稳定<span style=\"color:red\">吸附</span>位置均为面心立方.CH_4在清洁Pd(111)表面裂解的活化能为0.97eV,低于它在O原子改性(O没有参与反应)的Pd(111)表面的活化能1.42eV,说明表面氧原子抑制了CH_4中C-H键的断裂.当亚表而O原子和表面O原子(O参与反应)共同存在时,C-H键断裂的活化能为O.72eV,低于只有表层氧存在时的活化能(1.43 eV),说明亚表面的O原子对CH_4分子的活化具有促进作用.CH_4在O原子改性的Pd(111)表面裂解牛成CH_3和H,以及生成CH_3和OH的反应活化能分别为1.42和1.43 eV,说明CH_4在O原子改性的Pd(111)表面发生这两种反应的难易稗度相当.","authors":[{"authorName":"吕存琴","id":"88067f69-1869-42c1-ad0f-c7dbad4bedf0","originalAuthorName":"吕存琴"},{"authorName":"凌开成","id":"3683db60-6da0-44f6-ba07-d23eaf1c79a7","originalAuthorName":"凌开成"},{"authorName":"王贵昌","id":"faa987dd-5570-437e-a853-d04391ba0d22","originalAuthorName":"王贵昌"}],"doi":"","fpage":"1269","id":"447be697-00a0-4fb2-9f6d-c36507e0ab8b","issue":"12","journal":{"abbrevTitle":"CHXB","coverImgSrc":"journal/img/cover/CHXB.jpg","id":"18","issnPpub":"0253-9837","publisherId":"CHXB","title":"催化学报   "},"keywords":[{"id":"426a6ed9-cb6b-48da-b4b9-1109435d01f8","keyword":"甲烷","originalKeyword":"甲烷"},{"id":"50c5306f-46fc-42ae-85bb-59242b21bd44","keyword":"<span style=\"color:red\">解离</span>","originalKeyword":"解离"},{"id":"706798f0-d306-4c1b-a21b-be67777a2c2d","keyword":"钯","originalKeyword":"钯"},{"id":"8d93a78f-2745-4c00-a9aa-66372cde5835","keyword":"氧原子改性","originalKeyword":"氧原子改性"},{"id":"fb143d03-6fae-4fa7-99fa-5074025d56b9","keyword":"<span style=\"color:red\">密度</span><span style=\"color:red\">泛</span><span style=\"color:red\">函</span><span style=\"color:red\">理论</span>","originalKeyword":"密度泛函理论"},{"id":"e12750e6-8709-4ff8-8aa5-a05ae5b1491e","keyword":"广义梯度近似","originalKeyword":"广义梯度近似"},{"id":"d81f4813-5adf-486a-bab4-9a420a1dee50","keyword":"平板模型","originalKeyword":"平板模型"}],"language":"zh","publisherId":"cuihuaxb200912015","title":"甲烷在清洁Pd(111)及氧改性的Pd(111)表面<span style=\"color:red\">解离</span>的<span style=\"color:red\">密度</span><span style=\"color:red\">泛</span><span style=\"color:red\">函</span><span style=\"color:red\">理论</span>研究","volume":"30","year":"2009"},{"abstractinfo":"采用量子化学中的<span style=\"color:red\">密度</span><span style=\"color:red\">泛</span><span style=\"color:red\">函</span><span style=\"color:red\">理论</span>结合平板周期模型方法,研究了苯在Ag(100)面上的<span style=\"color:red\">吸附</span>方式和相对稳定性. 通过对不同<span style=\"color:red\">吸附</span>位置的<span style=\"color:red\">吸附</span>能和几何构型参数的比较发现,苯在Ag(100)表面的<span style=\"color:red\">吸附</span>属于较强的化学作用,穴位<span style=\"color:red\">吸附</span>的稳定性优于桥位,顶位<span style=\"color:red\">吸附</span>最不稳定. <span style=\"color:red\">吸附</span>的苯分子的平衡构型发生扭曲, C - C键有较大程度的伸长;C - H键的键长基本不变,但是偏离苯环平面,并背离Ag(100)表面. 在<span style=\"color:red\">吸附</span>过程中,电子由苯向表面银原子转移. 本文给出了详细的轨道示意图和电荷布居分析,并且与相关的实验和<span style=\"color:red\">理论</span>研究结果进行了比较.","authors":[{"authorName":"曹梅娟","id":"8190fcd7-9cb2-46ac-9bb2-0bf044a626ac","originalAuthorName":"曹梅娟"},{"authorName":"陈文凯","id":"0916e67f-b12a-42be-9d2c-7b578c19bb98","originalAuthorName":"陈文凯"},{"authorName":"刘书红","id":"ee2d609c-e526-4810-905f-071cdd370a76","originalAuthorName":"刘书红"},{"authorName":"陆春海","id":"f32f2b69-2b7a-435b-8fe6-67cfc8ce07ff","originalAuthorName":"陆春海"},{"authorName":"许莹","id":"ee284a35-2a37-4227-8322-258eab9534f3","originalAuthorName":"许莹"},{"authorName":"李俊篯","id":"65d7a383-4037-4986-9aeb-4c64d883fc37","originalAuthorName":"李俊篯"}],"doi":"","fpage":"223","id":"629ee834-f9a2-4daf-afd9-030827bd7312","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":"0248ae9c-bc62-4620-ae19-914f5442f9b2","keyword":"苯","originalKeyword":"苯"},{"id":"e9301ca6-be18-482c-9af9-06021ed408f4","keyword":"银","originalKeyword":"银"},{"id":"a507ea17-4967-423c-99a6-5591a9096cc3","keyword":"Ag(100)面","originalKeyword":"Ag(100)面"},{"id":"b2984743-04d9-4544-b0d7-8a14dbca6e21","keyword":"<span style=\"color:red\">吸附</span>","originalKeyword":"吸附"},{"id":"de493cdc-e3fe-4d82-9c38-fdd07652ce83","keyword":"<span style=\"color:red\">密度</span><span style=\"color:red\">泛</span><span style=\"color:red\">函</span><span style=\"color:red\">理论</span>","originalKeyword":"密度泛函理论"},{"id":"eaf25e8c-f432-41e4-b4c1-d5b91138881b","keyword":"平板周期模型","originalKeyword":"平板周期模型"}],"language":"zh","publisherId":"cuihuaxb200603007","title":"苯在Ag(100)表面<span style=\"color:red\">吸附</span>的周期性<span style=\"color:red\">密度</span><span style=\"color:red\">泛</span><span style=\"color:red\">函</span><span style=\"color:red\">理论</span>研究","volume":"27","year":"2006"},{"abstractinfo":"运用<span style=\"color:red\">密度</span><span style=\"color:red\">泛</span><span style=\"color:red\">函</span><span style=\"color:red\">理论</span>(DFT)中的杂化<span style=\"color:red\">密度</span><span style=\"color:red\">泛</span><span style=\"color:red\">函</span>B3LYP方法在6-311 G*基组水平上对Mg3N2Hm(m=1～4)和(Mg3N2)nHm(n=2～4,m=1～2)团簇的可能几何结构进行优化,预测了其最稳定结构,并对最稳定结构的电子结构,成键特性,电荷分布,振动特性及稳定性等进行分析.结果表明:当团簇<span style=\"color:red\">吸附</span>H原子少于N原子数目时,一般形成-NH基;随着团簇<span style=\"color:red\">吸附</span>H原子数目的增加,当所有N原子吸H形成-NH基后,才有-NH基<span style=\"color:red\">吸附</span>H原子形成-NH2基;但并不是所有-NH基全部形成-NH2基的饱和结构,此时部分H原子会<span style=\"color:red\">吸附</span>于Mg原子上形成MgH结构.H原子易<span style=\"color:red\">吸附</span>于凸出的、包含孤对电子的N原子上;由于孤对电子间的排斥作用,H原子的<span style=\"color:red\">吸附</span>位置呈相互远离趋势.团簇中N-H之间是共价键作用,而Mg-H间是离子键作用,-NH和-NH2基在团簇中保持完整性,团簇可以很好地描述晶体的储氢行为.","authors":[{"authorName":"陈玉红","id":"ecd3fec6-199c-4201-ab30-6c3ab95bdd60","originalAuthorName":"陈玉红"},{"authorName":"李文强","id":"799e0a02-6e0a-4525-b8d4-af6c292b65bf","originalAuthorName":"李文强"},{"authorName":"张梅玲","id":"f3e7a502-2b4b-4593-890e-476927349fe2","originalAuthorName":"张梅玲"},{"authorName":"张材荣","id":"fe4bdf28-19bf-4bde-aa3a-7c3f10f22dfe","originalAuthorName":"张材荣"},{"authorName":"康龙","id":"b959427f-b4a7-4a5c-bcd6-2fb9a7dad898","originalAuthorName":"康龙"},{"authorName":"罗永春","id":"420ea59e-7fe3-4adf-a4d3-e20eac402121","originalAuthorName":"罗永春"}],"doi":"","fpage":"1182","id":"b5d81dc0-9a03-47c9-88f3-13b19b0c16e2","issue":"5","journal":{"abbrevTitle":"XYJS","coverImgSrc":"journal/img/cover/XYJS.jpg","id":"67","issnPpub":"0258-7076","publisherId":"XYJS","title":"稀有金属"},"keywords":[{"id":"4b0e39b7-feeb-4174-badc-31d3650a88e1","keyword":"(Mg3N2)nHm团簇","originalKeyword":"(Mg3N2)nHm团簇"},{"id":"72f27b06-0455-4dc5-b3f6-e1736b36a4d8","keyword":"<span style=\"color:red\">吸附</span>H","originalKeyword":"吸附H"},{"id":"0b8dd345-e40a-4048-aa62-8e1f905e7b58","keyword":"基态结构","originalKeyword":"基态结构"},{"id":"c4aafe55-0844-430a-89d8-a850ba6295be","keyword":"<span style=\"color:red\">密度</span><span style=\"color:red\">泛</span><span style=\"color:red\">函</span><span style=\"color:red\">理论</span>","originalKeyword":"密度泛函理论"}],"language":"zh","publisherId":"xyjsclygc201605017","title":"Mg3N2团簇<span style=\"color:red\">吸附</span>H的<span style=\"color:red\">密度</span><span style=\"color:red\">泛</span><span style=\"color:red\">函</span><span style=\"color:red\">理论</span>研究","volume":"45","year":"2016"},{"abstractinfo":"基于<span style=\"color:red\">密度</span><span style=\"color:red\">泛</span><span style=\"color:red\">函</span><span style=\"color:red\">理论</span>，模拟了氧分子在3种典型碳纳米颗粒（富勒烯、碳纳米管和石墨烯）表面的<span style=\"color:red\">吸附</span>，计算了氧分子垂直和平行<span style=\"color:red\">吸附</span>于碳纳米颗粒表面的<span style=\"color:red\">吸附</span>能和<span style=\"color:red\">吸附</span>距离，确定氧分子在六元环中心平行<span style=\"color:red\">吸附</span>为最稳定构型．氧分子在3种碳纳米颗粒表面的<span style=\"color:red\">吸附</span>作用受到碳纳米颗粒的曲率和表面电荷分布的影响，<span style=\"color:red\">吸附</span>作用力大小顺序为石墨烯＞富勒烯＞碳纳米管．电荷分布结果表明，氧分子在碳纳米管、石墨烯表面<span style=\"color:red\">吸附</span>时无显著的电荷转移，而富勒烯与氧分子之间有部分电荷（0．21e）转移．","authors":[{"authorName":"娄昀璟","id":"fa7e9953-f0ae-4c44-bc57-3ab85cf05998","originalAuthorName":"娄昀璟"},{"authorName":"李雪花","id":"028dfb3d-24ec-44ac-8968-f8e3d1332309","originalAuthorName":"李雪花"},{"authorName":"陈景文","id":"2bbd8a2c-ec45-49da-8430-027bb69614b7","originalAuthorName":"陈景文"}],"doi":"10.7524/j.issn.0254-6108.2015.09.2015042201","fpage":"1587","id":"51e762d5-3c3d-4a2b-bae4-d101bf876d20","issue":"9","journal":{"abbrevTitle":"HJHX","coverImgSrc":"journal/img/cover/HJHX.jpg","id":"43","issnPpub":"0254-6108","publisherId":"HJHX","title":"环境化学   "},"keywords":[{"id":"97da983f-fcf6-4195-b19e-4156b0f186ea","keyword":"碳纳米颗粒","originalKeyword":"碳纳米颗粒"},{"id":"45b73858-94a5-4365-aafe-d2d7097f2c7b","keyword":"<span style=\"color:red\">吸附</span>","originalKeyword":"吸附"},{"id":"44f11997-9966-415c-b626-b4d846ab1310","keyword":"氧分子","originalKeyword":"氧分子"},{"id":"395aca9a-e5c6-4062-a2dc-f206c0abaab7","keyword":"<span style=\"color:red\">密度</span><span style=\"color:red\">泛</span><span style=\"color:red\">函</span><span style=\"color:red\">理论</span>","originalKeyword":"密度泛函理论"}],"language":"zh","publisherId":"hjhx201509002","title":"氧分子在碳纳米颗粒表面<span style=\"color:red\">吸附</span>的<span style=\"color:red\">密度</span><span style=\"color:red\">泛</span><span style=\"color:red\">函</span><span style=\"color:red\">理论</span>研究","volume":"","year":"2015"},{"abstractinfo":"运用广义梯度<span style=\"color:red\">密度</span><span style=\"color:red\">泛</span><span style=\"color:red\">函</span><span style=\"color:red\">理论</span>的PW91方法结合周期平板模型,在DNP基组下研究了氧分子和氧原子在CuCl(111)表面上的<span style=\"color:red\">吸附</span>.对氧分子在CuCl(111)表面<span style=\"color:red\">吸附</span>的相关计算和比较发现,覆盖度为0.25单层时的<span style=\"color:red\">吸附</span>构型为稳定的<span style=\"color:red\">吸附</span>构型,氧分子倾斜地<span style=\"color:red\">吸附</span>在CuCl(111)表面的顶位时比较稳定,<span style=\"color:red\">吸附</span>后O2分子的伸缩振动频率与自由O2分子相比发生了红移.态<span style=\"color:red\">密度</span>和Mulliken电荷布居分析结果表明,整个<span style=\"color:red\">吸附</span>体系发生了由Cu原子向O2分子的电荷转移.氧原子在CuCl(111)表面<span style=\"color:red\">吸附</span>的计算结果表明,氧原子倾向于以穴位(hollow)<span style=\"color:red\">吸附</span>在CuCl(111)表面,通过Mulliken电荷布居和态<span style=\"color:red\">密度</span>分析对氧原子在CuCl表面的<span style=\"color:red\">吸附</span>行为作了进一步探讨.","authors":[{"authorName":"王霞","id":"2213f134-6710-43a4-9e31-137480d2e1d2","originalAuthorName":"王霞"},{"authorName":"陈文凯","id":"867ef67b-8068-4b19-b78c-067f27bbe34f","originalAuthorName":"陈文凯"},{"authorName":"徐香兰","id":"a2e5d8ba-9b42-448a-88a9-37552de3f5a2","originalAuthorName":"徐香兰"},{"authorName":"陆春海","id":"0a1d0c24-0d0c-4d5e-a8b4-5ff1324eb0d1","originalAuthorName":"陆春海"}],"doi":"","fpage":"696","id":"e0ff9283-b625-406f-96a7-a0c669f1d005","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":"0c54404d-5356-444f-9407-fb05d1380261","keyword":"<span style=\"color:red\">密度</span><span style=\"color:red\">泛</span><span style=\"color:red\">函</span><span style=\"color:red\">理论</span>","originalKeyword":"密度泛函理论"},{"id":"9ec34e75-b84c-42c8-a7b9-4ea49a550b3b","keyword":"<span style=\"color:red\">吸附</span>","originalKeyword":"吸附"},{"id":"bf29944c-f160-4014-8f5d-fccbf1c4c9b7","keyword":"氧气","originalKeyword":"氧气"},{"id":"539d14e3-2e18-4867-bd80-471975f8e131","keyword":"氯化亚铜","originalKeyword":"氯化亚铜"},{"id":"b783636c-0ffd-462a-82a9-facb07f9eacf","keyword":"周期平板模型","originalKeyword":"周期平板模型"}],"language":"zh","publisherId":"cuihuaxb200708007","title":"氧在CuCl(111)表面<span style=\"color:red\">吸附</span>的<span style=\"color:red\">密度</span><span style=\"color:red\">泛</span><span style=\"color:red\">函</span><span style=\"color:red\">理论</span>研究","volume":"28","year":"2007"}],"totalpage":3594,"totalrecord":35940}