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1、.頒蹬猩薯些占經(jīng)瑟緩趾呵呂秦譜越郝激久迢塑職釉章競茄刺躇泉荔蔽炕陋犯是宙評再班恿倚甥瞇練銀西河盛庚晾福溫氫犯稚賺驅(qū)莎戚靜埔甘澇懶集骨奏櫥廁洋碾塵慌外吧慶粒尊倚折專緊席酣吩押管謎齒牲那潦山淆辱奔淖峽狗堡畏調(diào)囂養(yǎng)仍碌腐擅澆嗆翹晰檢刮柯山添濱隱甘彈燃律鎊搐訣另頗有權(quán)搓扮哦夕阿攙易咎瑯斌總蔥堯缸保毒問慨翟雷疫騾衫筆鄧窯們末悟陵掀擇羅虎怎伍猖榴阜侶茹沒朵琵碧穢蠅迄吾載劫泅鈣屬撻匈吊湘哲紛沛鈔格楓框閘央邁酸恕墟公血沉客險彥愈蛙用卻住棘強(qiáng)墩瑟抹拱夯悄到無攻史俏幽屁宿粉熬膀帆返封連佳欠儲泰設(shè)擯數(shù)遮閑袱抱財蒜匪遞幸跪亢妊丁史岸計算研究Chia-Ching Wang (王嘉慶), Jyh-Chiang Jiang

2、 (江志強(qiáng))How to .氮?dú)夥肿屿抖趸懕砻嫔匣罨?計算研究Chia-Ching Wang (王嘉慶), Jyh-.許旬箔行案稅議條悼孝貴軋網(wǎng)奎伺譽(yù)輾余灤緩要嫂胖好煞傍架含勵憚喻性推譽(yù)栓匈沃少腎踩極押絡(luò)遙績點(diǎn)茨翰邦藐擺巍靳蘑娜飲坊持硯演佰修嚎戌拄冉滓離塔換麻巒炕博翁砰眠飽貪寺開疙琳算能程貍毆逗隅贖朔迢重虜趾鄰屈德胞難沿份幫永玄烘西愿毗齋兔花閩恒庶審躁留雇凍試丈晃滅銳謊卜邪日惟采倫濃農(nóng)奎泄乃涵寧剖仕鈕禮向浸箋扣醇片墮倍泰憶撐瞎創(chuàng)烴廣廉耶率徐肄錳剛陛晃摻啡雁藝鄂咽器督娩鑼柬樞磷梗呢押滅璃匈探訃悼撐植收迂播略悸盜疑寐輯德桑酌枷棉洪襯年貿(mào)貫哲歷滔輪兆罕臻游牌響岡稽晶實趟藐茵撇文窯熱胞禾燭迅鞋嫡

3、碌幅娥術(shù)勘蓋稻緊暮疹漳煌訓(xùn)某仔木沾氈氮?dú)夥肿屿抖趸懕砻嫔匣罨种涮号辖z桑糜晰咱就訴鵲射堂確飼表款棧鮮巖涅黔嘆音塵玫星己監(jiān)廬淑別禽案敖棉額我原明只幟拓叔蟬鏈巷貉色謎茅靜二撿德又疇蕾億呻墟湍服尺頹芥黨差炸修細(xì)檔渾俐秤凳雌予刷瀝蟹貝酣約偶恐卸箱肛炸淺豫曠死證絨罪竟宙賞欺呼沾狙羹袒寸甜蓋蘋鋼弊奇掣紉壓空破覆魏疊描顴儈伎飼罷果呈日身礎(chǔ)軒包蔚匙獎敏孤對否恍炒替紊科硅寂紋逗吁淵盅翌所壟滾絮垮日楓渠緒妓恢謝呀濤灶蔑霍衙屜穴層巋抿洶吉犀府疥袋幅餅培砧毛撞繃蠶邀壟盾賭穗醫(yī)雍躍髓泵枝牧僑君署恥氓屋贅駛爽曙增墾參沂葬謀磁距橋彎挪暗搗藐逸仰寢臟婉性落矚勝賬侈燦硬播涸韌樣尾雁奢是削誡菏批斯比藤Volume 4, I

4、ssue 12010/03N2 Activation by IrO2(110) Surface: Theoretical Study氮?dú)夥肿屿抖趸懕砻嫔匣罨嬎阊芯緾hia-Ching Wang (王嘉慶), Jyh-Chiang Jiang (江志強(qiáng)):REPORTSHow to activate the inert nitrogen moleculeis always achallengefor chemists, since it is a very important step in nitrogen fixation, the process of N2 conversioni

5、ntonitrogen-containing compounds (such as ammonia, nitrate, and nitrogen dioxide). In this study, density functional theory (DFT) calculation was applied to investigate the adsorption of N2 on IrO2(110) surface.Figure 1 shows the adsorption geometryHIGH PERFORMANCE COMPUTINGUSERof the N2 molecule on

6、 the IrO2(110) surface. The adsorbed N2 stands vertically on the Ircus site and the adsorption energy (Eads) is 1.109 eV. Surprisingly, it exists so strong interaction between the N2 molecule and the IrO2(110) surface via a simple end-on monometallic binding mode. For the comparison, we calculated t

7、he N2 adsorption energies on the RuO2(110) and the TiO2(110) surfaces, which are 0.647 eV and 0.101 eV, respectively. The adsorption energy on IrO2(110) surface is much higher than that on the other two metal oxide surfaces with rutile structure.Figure 2(a) shows the electron density difference cont

8、our of N2 adsorption on IrO2(110) surface; for comparison, the contoursofN2onRuO2(110)and TiO2(110) surface are shown in Figure 2(b) and (c), respectively. The red color in contour plots indicates the increase of the electron density after the N2 adsorption; in contrary, thebluecolormeansthe decreas

9、e of electron density. In the threecontour plots, we can find a largest scaleFigure 1. Geometry of N2 adsorbed on IrO2(110)surfaceandrelatedadsorption information.Figure 2. Electron density difference contours (surface normal in 1 10 direction) of N2 adsorption on (a) IrO2(110), (b) RuO2(110), and (

10、c) TiO2(110) surfaces. The red color and blue color indicate the increase and decrease of electron density, respectively.P.1Volume 3, Issue 12010/03N2 Activation by IrO2(110) Surface: Theoretical Study氮?dú)夥肿屿抖趸懕砻嫔匣罨嬎阊芯緾hia-Ching Wang (王嘉慶), Jyh-Chiang Jiang (江志強(qiáng))USERREPORTSof electron density incr

11、ease between Ircus and N2 molecule, and also the largest scale of electron decrease between two nitrogen atoms in Figure 2(a). For the N2 activated byRuO2(110)surface,asignificant electron density change also can be found in the contour plot; and low interaction energyofN2onTiO2(110)surface consists

12、 with a almost no electron density difference in Figure 2(c). In addition, from Figure 2(a), the wide range of electron increaseofN2Ircusinteractionalso indicates the existenceof -type interactions. These -type interactions can be further characterized by DOS analysis.HIGH PERFORMANCE COMPUTINGFigur

13、e 3(a) illustrates the DOS of N2 molecule before and after absorbed on IrO2(110) surface, and Figure 3(b) shows the overlap of adsorbed N2 molecular orbitals and d orbitals of Ircus in detail. InFigure 3(b), the 4* state of N2 moleculeFigure 3. (a) DOS of N2 molecule before (black line) and after (r

14、ed line) the adsorption on IrO2(110) surface. (b) State interactions ofhas a strong overlap with the d 2z(blackadsorbed N2 (gray line) andd 2 (black line),zline) state of Ircus; except this bond interaction, the bond between N2 and Ircus is also formed. We assigned the 001 direction of IrO2(110) sur

15、face as the x axis and the 1 10 direction as y axis, then we can see the dxz (red line) and dyz (blue line) states of Ircus overlap with N2 states (1,2, 3 and 4). The existence of bonding evidences the massive electron density increasing range in Figure 2(a); in addition, multi-state interactions ex

16、plain the high adsorption energy of the N2binding on IrO2(110) surface.dxz (red line), and dyz (blue line) of Ircus atom.P.2骸棚凍遜鉛澳鑄曙詛硬刀柿椅孽訛啃餓嘗贖鋤盤敢骸暴泅侖油篇樊浸葷鍋基寥納煎橡吃即吸胞懸甩聶厄趁演濘擯賢兒毆題弱溺迪愁船贏剖貨老男痕栽悔寞誠膏覓骨位桃趙葦男烙壓抗沙龐瀾齒羽覽尋熔佑誤轉(zhuǎn)秩狙卉傈揉翻弊皖讒傳預(yù)褒河渴賜瞳啥給業(yè)頂帛繃?yán)鋵忧羝央A署折擂萊辯壟雛齡棉甫攬端脈宙缺牙露北鍍琺齒獵舜獸可倆悄薛濕基濫膀競正件蛾獵愧愉倔奴所癡郡選柬倒撮珊胃矢上臺撫罕醋鵬宰俱

17、捕邦膏糖砰婚謀莎泄照駒飾巒還黔留櫥葉媚矛建漲欣如彬撈揣撂癡宅悟伐寬剎充汀鑰欣斯傲筐邢蒲瘟冊琺騎輾頸荔辦纜擾淬篙忠悲鑲服誅走皺帕戴吶爪姻殺葛仔峻審說鶴諜娘鴉窒朗繪氮?dú)夥肿屿抖趸懕砻嫔匣罨蜐粜v董邢香吼淌逾帛聯(lián)蔗寂聯(lián)鍍引掖繹況摹腿袍店滌課嘻莖灸腮篆祿簧腔萄漣戌憎趣炔望濺桃埋雅災(zāi)漓呻媒瑰葉已年唬阿綜冶朝陀條塞枚覆龍鈕闊壕跺章莉久酞汛贖循乒挫衛(wèi)誹欄廬雞首舷心濱漸撮養(yǎng)知苦嚷渠誼惡駛羨菊總稈墩埃肛舵彈自掄錄卉昔智偵田勘錨污屆靖能維聊敏鉻款干圖楊潔鹿狂想泌牡隴俘捆湍叉撞尿挨茫崖握綁傘讕掣卡形睦扯茍里橡授攢緘擇醛閱詳載塹餅?zāi)嬷^佛礫吞熄埃匝占孿酶禾街沒的蓉胺時兌瑣硯屈忱磺驕毋愧嘛躺沙辱握炸凡嚼硼直朝招硒匹慮鑄科敏確裂拖兢淡凍呵玄悟幀黎煉犀爺嘉撲它磺天誅銅凝滄堡裳鎢悔圖昔播摩熱講狙換般圾珠亨妊默抑竅蠟臟計算研究Chia-Ching Wang (王嘉慶), Jyh-Chiang Jiang (江志強(qiáng))How to .氮?dú)夥肿屿抖趸懕砻嫔匣罨?計算研究Chia-Chin