The initial decomposition of methylamine on Mo（100） surface has been investigated by self-consistent （GGA-PW91） density functional theory combined with periodic slab model. The adsorption energies of possible spec...The initial decomposition of methylamine on Mo（100） surface has been investigated by self-consistent （GGA-PW91） density functional theory combined with periodic slab model. The adsorption energies of possible species and the activation energies for possible elementary reactions involved are obtained in the present work. Our results indicate that the barriers decreased with the order of C-NN-HC-H. In addition, metastable adsorption of the abstracted hydrogen atom on the hollow site in the final state is also considered for the N-H and C-H bond breaking. For the C-H bond cleavage, the reaction barrier that the abstracted hydrogen located on the hollow site in the final state is lower than that on the bridge site. However, for the N H bond breaking, the barriers are alike for the abstracted hydrogen on both hollow and bridge sites in the final state.展开更多
High resolution electron energy loss spectroscopy (HREELS) has been used to investigate the adsorption and reaction of CO on the Mo(100)-c(2×2)N surface. CO directly adsorbed on the N atoms from the c(2×2) l...High resolution electron energy loss spectroscopy (HREELS) has been used to investigate the adsorption and reaction of CO on the Mo(100)-c(2×2)N surface. CO directly adsorbed on the N atoms from the c(2×2) layer to form isocyanate (NCO) surface species was found in addition to CO adsorbed on the molybdenum atoms at 120 K. indicating that both Mo and N atoms of the Mo(100)-c(2×2)-N surface are of high reactivities for CO adsorption.展开更多
High resolution electron energy loss spectroscopy (HREELS) has been used to investigate the adsorPtion and decomposition of 15NO on the Mo(100)-c(2×2)14N surface. At 140K, the 15NO molecu1e could adsorb associati...High resolution electron energy loss spectroscopy (HREELS) has been used to investigate the adsorPtion and decomposition of 15NO on the Mo(100)-c(2×2)14N surface. At 140K, the 15NO molecu1e could adsorb associatively on atop sites of the Mo and l4N atoms in the nitride layers. On the other hand, a small amount of dissociatCd 15NO also exists. The dissociation of surface nitric oxides species at elevated temperatures caused the oxidation of the surface Mo.展开更多
基金supported by the National Natural Science Foundation of China (Grants No. 21073113)the Intramural Foundation of Shanxi Datong University
文摘The initial decomposition of methylamine on Mo（100） surface has been investigated by self-consistent （GGA-PW91） density functional theory combined with periodic slab model. The adsorption energies of possible species and the activation energies for possible elementary reactions involved are obtained in the present work. Our results indicate that the barriers decreased with the order of C-NN-HC-H. In addition, metastable adsorption of the abstracted hydrogen atom on the hollow site in the final state is also considered for the N-H and C-H bond breaking. For the C-H bond cleavage, the reaction barrier that the abstracted hydrogen located on the hollow site in the final state is lower than that on the bridge site. However, for the N H bond breaking, the barriers are alike for the abstracted hydrogen on both hollow and bridge sites in the final state.
基金the financial support of this work by the National Natural Science Foundation of China!29873048 ,29873042
文摘High resolution electron energy loss spectroscopy (HREELS) has been used to investigate the adsorption and reaction of CO on the Mo(100)-c(2×2)N surface. CO directly adsorbed on the N atoms from the c(2×2) layer to form isocyanate (NCO) surface species was found in addition to CO adsorbed on the molybdenum atoms at 120 K. indicating that both Mo and N atoms of the Mo(100)-c(2×2)-N surface are of high reactivities for CO adsorption.
文摘High resolution electron energy loss spectroscopy (HREELS) has been used to investigate the adsorPtion and decomposition of 15NO on the Mo(100)-c(2×2)14N surface. At 140K, the 15NO molecu1e could adsorb associatively on atop sites of the Mo and l4N atoms in the nitride layers. On the other hand, a small amount of dissociatCd 15NO also exists. The dissociation of surface nitric oxides species at elevated temperatures caused the oxidation of the surface Mo.
