A periodic DFT+U study about the adsorption of Cu, Ag, or Au on the monoclinic and hexagonal (001) surface of WO₃ is presented. The scope is to elucidate the changes in the electronic structure of these materials upon adsorption of Cu, Ag and Au, and to provide some insights about the adsorption of CO. The adsorbed Cu, Ag, and Au atoms provokes the formation of positive charge on the surfaces by transferring electrons to the oxide. The charge is located at the bottom of the conduction band, which causes the Fermi level to move into the conduction band and the materials become semimetals. The CO molecule is weakly adsorbed on the clean surfaces. The adsorption provokes a compression of the surface's states at the conduction band due to the appearance of new states belonging to the CO molecule. This result is a slight stabilization of the bottom of the conduction band, which is translated into a reduction of the band gap upon CO adsorption on the clean surfaces. On the other hand, the CO molecule is also chemisorbed on the doped surfaces through a back-donation bond. The doped surfaces states at the conduction band are also compressed by the appearance of new states belonging to the CO molecule, and the states at the Fermi level seems to increase. The results provide good insights for the application of WO₃ in gas sensing chemistry and photocatalysis.

Cu、Ag或Au在WO ₃单斜六方(001)表面吸附的周期性DFT+U研究被提出。目的是阐明这些材料在吸附 Cu、Ag 和 Au 时电子结构的变化，并对 CO 的吸附提供一些见解。吸附的 Cu、Ag 和 Au 原子引发了正电荷的形成。通过将电子转移到氧化物表面。电荷位于导带底部，导致费米能级进入导带，材料变成半金属。CO 分子微弱地吸附在干净的表面上。由于属于 CO 分子的新状态的出现，吸附引起导带处表面状态的压缩。这个结果是导带底部的轻微稳定，这转化为在清洁表面上吸附 CO 时带隙的减小。另一方面，CO 分子也通过反向捐赠键化学吸附在掺杂表面上。导带处的掺杂表面态也被属于 CO 分子的新态的出现压缩，费米能级的态似乎增加。结果为WO的应用提供了很好的见解₃在气敏化学和光催化方面。