Ren Xiaoyan, Zhang Shuai, Li Chong, Li Shunfang, Jia Yu, Cho Jun-Hyung
International Laboratory for Quantum Functional Materials of Henan, and School of Physics and Engineering, Zhengzhou University, Zhengzhou, 450001 China ; School of Mechanical and Electrical Engineering, Henan Institute of Science and Technology, Xinxiang, 453003 China.
International Laboratory for Quantum Functional Materials of Henan, and School of Physics and Engineering, Zhengzhou University, Zhengzhou, 450001 China.
Nanoscale Res Lett. 2015 Feb 11;10:60. doi: 10.1186/s11671-014-0713-2. eCollection 2015.
Using first-principles density functional theory calculations within the generalized gradient approximation, we investigate the adsorption of NO molecule on a clean WO3(001) surface as well as on the noble metal atom (Cu, Ag, and Au)-deposited WO3(001) surfaces. We find that on a clean WO3 (001) surface, the NO molecule binds to the W atom with an adsorption energy (E ads) of -0.48 eV. On the Cu- and Ag-deposited WO3(001) surface where such noble metal atoms prefer to adsorb on the hollow site, the NO molecule also binds to the W atom with E ads = -1.69 and -1.41 eV, respectively. This relatively stronger bonding of NO to the W atom is found to be associated with the larger charge transfer of 0.43 e (Cu) and 0.33 e (Ag) from the surface to adsorbed NO. However, unlike the cases of Cu-WO3(001) and Ag-WO3(001), Au atoms prefer to adsorb on the top of W atom. On such an Au-WO3(001) complex, the NO molecule is found to form a bond to the Au atom with E ads = -1.32 eV. Because of a large electronegativity of Au atom, the adsorbed NO molecule captures the less electrons (0.04 e) from the surface compared to the Cu and Ag catalysts. Our findings not only provide useful information about the NO adsorption on a clean WO3(001) surface as well as on the noble metal atoms deposited WO3(001) surfaces but also shed light on a higher sensitive WO3 sensor for NO detection employing noble metal catalysts.
利用广义梯度近似下的第一性原理密度泛函理论计算，我们研究了NO分子在清洁的WO3(001)表面以及在沉积有贵金属原子（Cu、Ag和Au）的WO3(001)表面上的吸附情况。我们发现，在清洁的WO3(001)表面上，NO分子以-0.48 eV的吸附能（E ads）与W原子结合。在Cu和Ag沉积的WO3(001)表面上，这些贵金属原子倾向于吸附在中空位置，NO分子也分别以E ads = -1.69 eV和-1.41 eV与W原子结合。发现NO与W原子之间这种相对较强的键合与从表面到吸附的NO的较大电荷转移有关，分别为0.43 e（Cu）和0.33 e（Ag）。然而，与Cu-WO3(001)和Ag-WO3(001)的情况不同，Au原子倾向于吸附在W原子的顶部。在这样的Au-WO3(001)复合物上，发现NO分子以E ads = -1.32 eV与Au原子形成键。由于Au原子的电负性较大，与Cu和Ag催化剂相比，吸附的NO分子从表面捕获的电子较少（0.04 e）。我们的发现不仅提供了关于NO在清洁的WO3(001)表面以及在沉积有贵金属原子的WO3(001)表面上吸附的有用信息，还为采用贵金属催化剂的用于NO检测的高灵敏度WO3传感器提供了启示。
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