【作者】 王楠；

【导师】 李峰； 陈艳伟；

【作者基本信息】 东北师范大学 ， 凝聚态物理， 2014， 硕士

【摘要】 2004年，Novoselov和Geim首先在实验上发现了稳定存在的石墨烯，石墨烯的发现开辟了基础物理学的新领域，在纳米技术的诸多领域都有着广阔的应用前景。近年来，结构类似于石墨烯的二维层状材料，如氮化物、硫化物、氧化物等二维材料引起了材料、化学与物理等学科领域研究者的极大关注。这主要归功于低维材料所具有的的特殊的光、电、磁学性能。其中六方氮化硼(h-BN)具有六方排布，具有化学性质稳定、抗氧化能力强、机械性能好、导热性能高等性能，因而在储氢材料、催化剂载体、环境保护等领域有着潜在的应用价值。但是至今为止h-BN并未被人们在这些领域广泛的应用。所以，研究h-BN的微观几何结构和吸附性能是非常重要的。h-BN作为新型材料，通过修饰或者掺杂其他原子，可以改变h-BN单层的几何结构和电子学性质，进一步拓宽其应用领域成为亟待解决的问题。本文通过对h-BN进行修饰和掺杂使其功能化，然后研究功能化的h-BN材料在催化剂载体方面的应用。本文主要内容如下：1.研究了本征h-BN和软着陆在h-BN表面Pt原子对O2和CO气体分子的吸附行为。结果表明：当O2和CO气体分子吸附在本征h-BN时，电子结构没有明显变化，表明本征h-BN对O2和CO的气体的吸附为弱的物理吸附；当它们吸附在Pt/h-BN时，气体分子的键长和电荷转移均增大，且电子结构发生明显变化，Pt/h-BN对于气体分子的吸附作用明显增加。2.研究了O2、CO分子吸附在功能化h-BN负载Pt(Pt2)上的几何结构和电子学特性。从键长、吸附能、电荷转移角度分析，表明气体O2、CO分子与被功能化h-BN负载的Pt(Pt2)之间相互作用显著增强。当气体分子吸附在功能化h-BN负载Pt(Pt2)上时，由于C和O原子的2p轨道与Pt的5d轨道杂化，在其费米能级附近出现了杂质态。当它们吸附在功能化h-BN负载的Pt2时化学稳定性减弱。更多还原

【Abstract】 Graphene is a new carbon-based material and made successfully in the laboratory byNovoselov and Geim in2004. Then, graphene opened a new field of fundamental physics,and it has a broad application prospect in many areas of nanotechnology. In recent years,scientists pay great attentions on the two-dimensional structure is similar to the graphenesheet material, such as nitride, Sulfides, Oxides and other two-dimensional materials. This ismainly due to the special optical, electrical, magnetic properties of low-dimensional materialswith the hexagonal boron nitride (h-BN). The h-BN, with a stable chemical properties,antioxidant abilities, mechanical properties, and thermal properties of higher performance, hasa hexagonal arrangement and an important role in the field of hydrogen storage materials,catalyst supports, and environmental protection. But h-BN has not been widely used in theseareas. Therefore, study on the microscopic structure and adsorption properties of h-BNgeometry is very important.As a new material, we can change the structure and electronic properties of single h-BNby modification or dopant other atoms, which has become an urgent problem to expand itsapplications. In this thesis, we hava investigated the lamellar h-BN with dopant or modified tofunctionalized and then study the function of h-BN material in terms of the application of thecatalyst carrier. The main contents are as follows:1．We study the structure of CO and O2adsorbed on pristine and Pt soft landing on boronnitride nanosheets, respectively. The results show: when O2and CO adsorbed on pristineh-BN, electronic structure of gas molecules isn’t significantly change. It shows that theadsorption of CO and O2on pristine is the weak physical adsorption. When gas moleculesadsorbed on Pt/h-BN, the bond length and charge transfer of gas molecules are increasing,and the electronic structure changes significantly, it enhanced the interaction between the gasmolecules and Pt/h-BN.2．We investigate the structure and electronic properties of O2and CO adsorbed on Pt(Pt2) on functionalized boron nitride nanosheets. Then we analyse the bond length, adsorptionenergy, charge transfer of system, and find the interaction between the gas molecules and Pt(Pt2) on functionalized boron nitride nanosheets is enhanced. Because of the hybridizationbetween2p orbital of C and O and the5d orbital of Pt, impurity states appeared in the vicinityof the Fermi level. In addition, chemical stability weakened when they are adsorbed on Pt2onfunctionalized boron nitride nanosheets.更多还原