CAJ | 학술논문

采用密度泛函理论(DFT)和周期性平板模型,考察 NO 在 Ir(110)表面上的吸附、解离及 N2生成机理。计算结果表明：NO 以 N 端向下在顶位吸附为最稳定的吸附方式,其次是短桥位,空位吸附最不稳定；顶位吸附的 NO 在表面存在2条解离通道：1)直接解离通道；2)由初始态扩散到短桥位,继而发生 N—O 键断裂生成 N 原子和 O 原子,是 NO 在表面解离的主要通道；解离后的 N 原子经联短桥位共吸附态发生 N—N 聚合反应生成 N2,在表面共存的 O 原子促进了 N2的生成,与实验结果相符。
채용밀도범함이론(DFT)화주기성평판모형,고찰 NO 재 Ir(110)표면상적흡부、해리급 N2생성궤리。계산결과표명：NO 이 N 단향하재정위흡부위최은정적흡부방식,기차시단교위,공위흡부최불은정；정위흡부적 NO 재표면존재2조해리통도：1)직접해리통도；2)유초시태확산도단교위,계이발생 N—O 건단렬생성 N 원자화 O 원자,시 NO 재표면해리적주요통도；해리후적 N 원자경련단교위공흡부태발생 N—N 취합반응생성 N2,재표면공존적 O 원자촉진료 N2적생성,여실험결과상부。
Density functional theory and periodic slab model were adopted to systemically study NO adsorption,dissociation and N2 formation on Ir (1 10 )surface.The results show that the most of stable sites are the top sites with the nitrogen bonding to Ir atoms,the short-bridge sites are less stable and the hollow sites are the least of all.There are two paths for the dissociation of NO adsorbed on the top sites:One is direct dissociation;and the other is diffusion from top site to short-bridge site firstly and then dissociation.The results of potential energy surface show that the second path is more favorable than the first one,and is the primary path for NO dissociation.Two N atoms from the dissociated NO form a di-short-bridge structure to recombine into N2 .In addition,the pre-dosed O atom enhances the N atoms combination reaction,which is consistent well with experiment result.