期刊论文

Xu, Wang-Ping;Cao, JX

英文

Journal of Applied Physics

0021-8979

2023

134

8

083302

10.1063/5.0164049

This work was supported by the National Natural Science Foundation of China (NNSFC) (Grant Nos. 52073243 and 12204398) and the National Key Research and Development Program of China (Grant Nos. 2020YFA0714703 and 2022YFC2205003). Numerical computations were performed at the Hefei Advanced Computing Center. This work was supported by the National Natural Science Foundation of China (NNSFC) (Grant Nos. 52073243 and 12204398) and the National Key Research and Development Program of China (Grant Nos. 2020YFA0714703 and 2022YFC2205003). Numerical computations were performed at the Hefei Advanced Computing Center.

本校为其他机构

Although the d-band center theory can well describe the interaction between gas molecules and transition metal surfaces, the detailed reaction process and specific adsorption conditions are unclear. Hence, in this work, we systematically studied the adsorption mechanism, adsorption conditions, and recovery time of NO and NO2 molecules on different transition metals (Cu, Ag, Au, Ni, Pd, Pt, Rh, Ru, Tc, Mo, Nb, and Zr) surfaces by first-principles. The results indicated that the charge transfers from the dz2, dxz, and dyz orbitals of substrate at...