DFT study of the formate formation on Ni(111) surface doped by transition metals [Ni(111)-M; M=Cu, Pd, Pt, Rh]

6th Asian Physics Symposium

Nugraha^1,2 ; Saputro, A.G.^1,2 ; Agusta, M.K.^1,2 ; Rusydi, F.^3 ; Maezono, R.^4 ; Dipojono, H.K.^1,2

Engineering Physics Research Group, Faculty of Industrial Technology, Institut Teknologi Bandung, Jl. Ganesha 10, Bandung

40132, Indonesia^1

Research Center for Nanosciences and Nanotechnology, Institut Teknologi Bandung, Jl. Ganesha 10, Bandung

40132, Indonesia^2

Theoretical Physics Research Group, Department of Physics, Faculty of Science and Technology, Airlangga University, Surabaya

60115, Indonesia^3

School of Information Science, Japan Advanced Institute of Science and Technology, Asahidai 1-1, Nomi, Ishikawa

923-1292, Japan^4

关键词: Activation barriers;    DFT study;    Formate formation;    Formation reaction;    Methanol synthesis;    Rate-limiting steps;    Theoretical study;    Transition metal doping;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/739/1/012082/pdf
DOI  :  10.1088/1742-6596/739/1/012082

来源: IOP

【 摘 要 】

We report on a theoretical study of the formation of formate (HCOO) from the reaction of CO2gas and a pre- adsorbed H atom (CO2(g) + ∗H → ∗HCOO) on Ni(111) surface doped by transition-metals [Ni(111)-M; M= Cu, Pd, Pt, Rh] by means of density functional theory (DFT) calculations. This ∗HCOO formation reaction is one of the most important rate- limiting steps in the methanol synthesis process. We find that the presence of transition metal doping on the first-layer of Ni(111) surface could reduce the activation barrier of this reaction [up to ∼38.4%, compared to clean Ni(111) surface].