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甲醛在单层六方氮化硼的吸附
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Abstract:
采用密度泛函方法计算了甲醛在完整六方氮化硼表面及缺陷表面的吸附，结果表明，甲醛在B边位吸附能力最强，其次为N空位及N边位。椅式边位也可形成较强的化学吸附，但是在完整表面及B空位只能形成弱的物理吸附。因此，包含缺陷位的六方氮化硼有望成为消除或检测甲醛气体的潜在材料。
The adsorption of formaldehyde on the hexagonal boron nitride has been studied by density func-tional theory. The calculation results indicate the B-edge sites are the favorite sites for H2CO binding, then are the N-vacancy and N-edge sites. The trapping of H2CO on the arm-edge is also strong, how-ever, the weak interactions can be observed on the pristine and B-vacancy sites of h-BN. The h-BN involving defects will be expected a potential nanomaterial for the formaldehyde removing or de-tecting.
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