A study of the hydrogen adsorption mechanism of W18O49 using first-principles calculations

作者：Liu Wenjie; Jiang Pingguo^*; Xiao Yiyu; Liu Jinsheng

来源：Computational Materials Science, 2018, 154: 53-59.

DOI：10.1016/j.commatsci.2018.07.036

• First principles calculation
• W18O49
• H-2
• Adsorption energy

Bulk and surface properties of W18O49, as well as the mechanism of hydrogen adsorption on W18O49 (0 1 0) surface, were studied using first-principles calculation. The calculated results showed that the bulk W18O49 has an indirect band gap of 0.75 eV, and the material exhibited certain metallicity. Moreover, the bulk W18O49 is mainly composed of covalent bonding due to the strong resonance of WsbndO orbitals. The (0 1 0) surface of W18O49 consists of the WO-terminated and O-terminated surface. Hydrogen adsorption on different sites of W18O49(0 1 0), including P-O-2c, V-O-2c P-O-1c and V-O-1c, was also investigated, and the result showed that the adsorption energy of P-O-1c and V-O-1c adsorption configurations are -6.13 and - 6.807 eV, respectively, and thus possess the good stability. During the process of H-2 adsorption on W18O49(0 1 0) surface. Hydrogen molecules are decomposed into two hydrogen atoms and adsorbed at the O-1c site. followed by the formation of water and oxygen vacancy on the W18O49 surface.

• 出版日期2018-11
• 单位江西科技学院