PMID- 29879359
OWN - NLM
STAT- PubMed-not-MEDLINE
DCOM- 20180705
LR  - 20180705
IS  - 1520-5215 (Electronic)
IS  - 1089-5639 (Linking)
VI  - 122
IP  - 26
DP  - 2018 Jul 5
TI  - Controlling Heterogeneous Catalysis of Water Dissociation Using Cu-Ni Bimetallic 
      Alloy Surfaces: A Quantum Dynamics Study.
PG  - 5698-5709
LID - 10.1021/acs.jpca.8b03237 [doi]
AB  - Copper-Nickel bimetallic alloys are emerging heterogeneous catalysts for water 
      dissociation which is the rate-determining step of the industrially important 
      water gas shift (WGS) reaction. Yet, the detailed quantum dynamics studies of 
      water-surface scattering in the literature are limited to pure metal surfaces. We 
      present here a three-dimensional wave packet dynamics study of water dissociation 
      on Cu-Ni alloy surfaces, using a pseudodiatomic model of water on a 
      London-Eyring-Polanyi-Sato (LEPS) potential energy surface in order to study the 
      effect of initial vibration, rotation, and orientation of the water molecule on 
      the reactivity. For all the chosen surfaces, reactivity increases significantly 
      with vibrational excitation. In general, for lower vibrational states the 
      reactivity increases with increasing rotational excitation but it decreases in 
      higher vibrational states. Molecular orientation strongly affects reactivity by 
      helping the molecule to align along the reaction path at higher vibrational 
      states. For different alloys, the reaction probability follows the trend of 
      barrier heights and the surfaces having all Ni atoms in the uppermost layer are 
      much more reactive than the ones with Cu atoms. Hence the nature of the alloy 
      surface and initial quantum state of the incoming molecule significantly 
      influence the reactivity in surface catalyzed water dissociation.
FAU - Ray, Dhiman
AU  - Ray D
AD  - Department of Chemical Sciences , Indian Institute of Science Education and 
      Research Kolkata , Mohanpur 741246 , West Bengal , India.
FAU - Ghosh, Smita
AU  - Ghosh S
AD  - Department of Chemical Sciences , Indian Institute of Science Education and 
      Research Kolkata , Mohanpur 741246 , West Bengal , India.
FAU - Tiwari, Ashwani K
AU  - Tiwari AK
AUID- ORCID: 0000-0002-7083-7709
AD  - Department of Chemical Sciences , Indian Institute of Science Education and 
      Research Kolkata , Mohanpur 741246 , West Bengal , India.
LA  - eng
PT  - Journal Article
DEP - 20180621
PL  - United States
TA  - J Phys Chem A
JT  - The journal of physical chemistry. A
JID - 9890903
EDAT- 2018/06/08 06:00
MHDA- 2018/06/08 06:01
CRDT- 2018/06/08 06:00
PHST- 2018/06/08 06:00 [pubmed]
PHST- 2018/06/08 06:01 [medline]
PHST- 2018/06/08 06:00 [entrez]
AID - 10.1021/acs.jpca.8b03237 [doi]
PST - ppublish
SO  - J Phys Chem A. 2018 Jul 5;122(26):5698-5709. doi: 10.1021/acs.jpca.8b03237. Epub 
      2018 Jun 21.