TY - JOUR
T1 - The role of Ru atoms toward the dehydrogenation of ethanol on Ru/ZrO 2(1 1 1) surface
AU - Chen, Yu Wei
AU - Wu, Shiuan Yau
AU - Ho, Jia Jen
N1 - Funding Information:
This research was supported by the National Science Council, Republic of China, NSC 96-2113-M-003-007-MY3 , and the National Center of High-Performance Computing (NCHC) in Taiwan.
PY - 2011/1/7
Y1 - 2011/1/7
N2 - The rate-determining step of βC-H bond scission of ethanol dehydrogenation on Ru/ZrO2 and clean ZrO2 surfaces are investigated. This barrier is greater by 48.40 kcal/mol on ZrO2 surface than that on Ru/ZrO2 counterpart. Deposition of Ru atoms on the ZrO2 surface greatly increases the catalytic performance. We calculate density of states and deformation energies of adsorbates and find out that the relative stability depends not only on the surface restructuring, but also on the interaction between surface and adsorbates. The catalytic role of deposited Ru is analyzed.
AB - The rate-determining step of βC-H bond scission of ethanol dehydrogenation on Ru/ZrO2 and clean ZrO2 surfaces are investigated. This barrier is greater by 48.40 kcal/mol on ZrO2 surface than that on Ru/ZrO2 counterpart. Deposition of Ru atoms on the ZrO2 surface greatly increases the catalytic performance. We calculate density of states and deformation energies of adsorbates and find out that the relative stability depends not only on the surface restructuring, but also on the interaction between surface and adsorbates. The catalytic role of deposited Ru is analyzed.
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U2 - 10.1016/j.cplett.2010.11.044
DO - 10.1016/j.cplett.2010.11.044
M3 - Article
AN - SCOPUS:78650810349
SN - 0009-2614
VL - 501
SP - 315
EP - 318
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 4-6
ER -