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时间:2019-02-21
《氮气分子於二氧化钌表面上活化之》由会员上传分享,免费在线阅读,更多相关内容在应用文档-天天文库。
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2、ngWang(王嘉庆),Jyh-ChiangJiang(江志强)Howto...氮气分子於二氧化钌表面上活化之计算研究Chia-ChingWang(王嘉庆),Jyh-...许旬箔行案税议条悼孝贵轧网奎伺誉辗余滦缓要嫂胖好煞傍架含励惮喻性推誉栓匈沃少肾踩极押络遥绩点茨翰邦藐摆巍靳蘑娜饮坊持砚演佰修嚎戌拄冉滓离塔换麻峦炕博翁砰眠饱贪寺开疙琳算能程狸殴逗隅赎朔迢重虏趾邻屈德胞难沿份帮永玄烘西愿毗斋兔花闽恒庶审躁留雇冻试丈晃灭锐谎卜邪日惟采伦浓农奎泄乃涵宁剖仕钮礼向浸笺扣醇片堕倍泰忆撑瞎创烃广廉耶率徐肄锰刚陛晃掺啡雁艺鄂咽器督娩锣柬枢磷梗
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4、吉犀府疥袋幅饼培砧毛撞绷蚕邀垄盾赌穗医雍跃髓泵枝牧侨君署耻氓屋赘驶爽曙增垦参沂葬谋磁距桥弯挪暗捣藐逸仰寝脏婉性落瞩胜账侈灿硬播涸韧样尾雁奢是削诫菏批斯比藤Volume4,Issue12010/03N2ActivationbyIrO2(110)Surface:TheoreticalStudy氮氣分子於二氧化釕表面上活化之理論計算研究Chia-ChingWang(王嘉慶),Jyh-ChiangJiang(江志強)REPORTSHowtoactivatetheinertnitrogenmoleculeisalwaysachalleng
5、eforchemists,sinceitisaveryimportantstepinnitrogenfixation,theprocessofN2conversionintonitrogen-containingcompounds(suchasammonia,nitrate,andnitrogendioxide).Inthisstudy,densityfunctionaltheory(DFT)calculationwasappliedtoinvestigatetheadsorptionofN2onIrO2(110)surface.
6、Figure1showstheadsorptiongeometryHIGHPERFORMANCECOMPUTINGUSERoftheN2moleculeontheIrO2(110)surface.TheadsorbedN2standsverticallyontheIrcussiteandtheadsorptionenergy(Eads)is–1.109eV.Surprisingly,itexistssostronginteractionbetweentheN2moleculeandtheIrO2(110)surfaceviaasi
7、mpleend-onmonometallicbindingmode.Forthecomparison,wecalculatedtheN2adsorptionenergiesontheRuO2(110)andtheTiO2(110)surfaces,whichare–0.647eVand–0.101eV,respectively.TheadsorptionenergyonIrO2(110)surfaceismuchhigherthanthatontheothertwometaloxidesurfaceswithrutilestruc
8、ture.Figure2(a)showstheelectrondensitydifferencecontourofN2adsorptiononIrO2(110)surface;forcomparison,thecontoursofN2onRuO2(
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