000198686 001__ 198686
000198686 005__ 20190316235913.0
000198686 0247_ $$2doi$$a10.1126/science.1251277
000198686 02470 $$2ISI$$a000335157700039
000198686 037__ $$aARTICLE
000198686 245__ $$aVibrationally Promoted Dissociation of Water on Ni(111)
000198686 269__ $$a2014
000198686 260__ $$bAmer Assoc Advancement Science$$c2014$$aWashington
000198686 300__ $$a4
000198686 336__ $$aJournal Articles
000198686 520__ $$aWater dissociation on transition-metal catalysts is an important step in steam reforming and the water-gas shift reaction. To probe the effect of translational and vibrational activation on this important heterogeneous reaction, we performed state-resolved gas/surface reactivity measurements for the dissociative chemisorption of D2O on Ni(111), using molecular beam techniques. The reaction occurs via a direct pathway, because both the translational and vibrational energies promote the dissociation. The experimentally measured initial sticking probabilities were used to calibrate a first-principles potential energy surface based on density functional theory. Quantum dynamical calculations on the scaled potential energy surface reproduced the experimental results semiquantitatively. The larger increase of the dissociation probability by vibrational excitation than by translation per unit of energy is consistent with a late barrier along the O-D stretch reaction coordinate.
000198686 6531_ $$aChemisorption
000198686 6531_ $$awater
000198686 6531_ $$anickel
000198686 6531_ $$avibrations
000198686 700__ $$0242826$$g198161$$aHundt, Phil Morten
000198686 700__ $$aJiang, Bin
000198686 700__ $$0246690$$g224757$$aReijzen, Van
000198686 700__ $$aEduard, Maarten
000198686 700__ $$aGuo, Hua
000198686 700__ $$aBeck, Rainer D.$$g109138$$0242819
000198686 773__ $$j344$$tScience$$k6183$$q504-507
000198686 8564_ $$uhttps://infoscience.epfl.ch/record/198686/files/Hundt.SM.pdf$$zn/a$$s1701631
000198686 8564_ $$uhttps://infoscience.epfl.ch/record/198686/files/Science-2014-Hundt-504-7.pdf$$zn/a$$s441282$$yn/a
000198686 909C0 $$xU10106$$0252096$$pLCPM
000198686 909CO $$ooai:infoscience.tind.io:198686$$qGLOBAL_SET$$pSB$$particle
000198686 917Z8 $$x109138
000198686 937__ $$aEPFL-ARTICLE-198686
000198686 973__ $$rREVIEWED$$sPUBLISHED$$aEPFL
000198686 980__ $$aARTICLE