TY - JOUR
T1 - Combinatorial computational chemistry approach to the design of deNOx catalysts
AU - Yajima, Kenji
AU - Ueda, Yusuke
AU - Tsuruya, Hirotaka
AU - Kanougi, Tomonori
AU - Oumi, Yasunori
AU - Ammal, S. Salai Cheettu
AU - Takami, Seiichi
AU - Kubo, Momoji
AU - Miyamoto, Akira
PY - 2000/3/13
Y1 - 2000/3/13
N2 - Combinatorial chemistry is an efficient technique for the synthesis and screening of a large number of compounds. Recently, we introduced the combinatorial approach to computational chemistry for catalyst design and proposed a new method called 'combinatorial computational chemistry'. In the present study, we have applied this combinatorial computational chemistry approach to the design of deNOx catalysts. Various ion-exchanged ZSM-5 are candidates as catalysts for the removal of nitrogen oxides (NOx) from exhaust gases in the presence of excess oxygen. Here, we describe the screening of the exchange cations in ion-exchanged ZSM-5 which are strong against poisons. We investigated the adsorption energies of NO and water on various ion-exchanged ZSM-5 catalysts. Cu+, Ag+, Au+, Fe2+, Co2+, Ni2+, Pd2+, Pt2+, Cr3+, Fe3+, Ir3+ and Tl3+ were found to have high resistance to water molecules during the deNOx reaction.
AB - Combinatorial chemistry is an efficient technique for the synthesis and screening of a large number of compounds. Recently, we introduced the combinatorial approach to computational chemistry for catalyst design and proposed a new method called 'combinatorial computational chemistry'. In the present study, we have applied this combinatorial computational chemistry approach to the design of deNOx catalysts. Various ion-exchanged ZSM-5 are candidates as catalysts for the removal of nitrogen oxides (NOx) from exhaust gases in the presence of excess oxygen. Here, we describe the screening of the exchange cations in ion-exchanged ZSM-5 which are strong against poisons. We investigated the adsorption energies of NO and water on various ion-exchanged ZSM-5 catalysts. Cu+, Ag+, Au+, Fe2+, Co2+, Ni2+, Pd2+, Pt2+, Cr3+, Fe3+, Ir3+ and Tl3+ were found to have high resistance to water molecules during the deNOx reaction.
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U2 - 10.1016/S0926-860X(99)00366-X
DO - 10.1016/S0926-860X(99)00366-X
M3 - Article
AN - SCOPUS:0033702599
VL - 194
SP - 183
EP - 191
JO - Applied Catalysis A: General
JF - Applied Catalysis A: General
SN - 0926-860X
ER -