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Author |
Saqlain, M.A.; Hussain, A.; Siddiq, D.M.; Leenaerts, O.; Leitão, A.A. |
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Title |
DFT Study of Synergistic Catalysis of the Water-Gas-Shift Reaction on Cu-Au Bimetallic Surfaces |
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A1 Journal article |
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Year  |
2016 |
Publication |
ChemCatChem |
Abbreviated Journal |
Chemcatchem |
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Volume |
8 |
Issue |
8 |
Pages |
1208-1217 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The water-gas-shift reaction (WGSR) is an important industrial process that can be significantly enhanced at suitable catalyst surfaces. In this work, we investigate the catalytic behavior of metallic Cu(1 0 0) and bimetallic Cu–Au(1 0 0) surfaces. With density functional theory calculations, the variation in the Gibbs free energy (ΔG°), the activation barriers, and the rate constants for the WGSR are calculated. The variation in ΔG° for water dissociation shows that the process is spontaneous up to 520 K on the bimetallic surface and up to 229 K on the Cu(1 0 0) surface. The calculated rate constants for the process also show that the bimetallic surface is much more reactive than the Cu(1 0 0) surface. The calculated pressure–temperature phase diagram for water dissociation shows that the partial pressure of H2O required for water dissociation on the bimetallic surface is substantially lower than that on the Cu(1 0 0) surface at all the studied temperatures. Additionally, the calculations demonstrate that the kinetics of the water-gas-shift reaction is dominated by redox processes on both the surfaces. |
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Wos |
000373074900026 |
Publication Date |
2016-02-26 |
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Edition |
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ISSN |
1867-3880 |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.803 |
Times cited |
8 |
Open Access |
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Notes |
; The authors would like to thank the Brazilian agencies CNPq, CAPES, FAPEMIG (CEX-PPM-00262/13), and TWAS for financial support and CENAPAD-SP for computational facilities. M.A. Saqlain pays special thanks to all the members of GFQSI for making his stay in Brazil memorable. ; |
Approved |
Most recent IF: 4.803 |
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Call Number |
c:irua:133236 |
Serial |
4070 |
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Author |
Ullah, S.; Hussain, A.; Syed, W.A.; Saqlain, M.A.; Ahmad, I.; Leenaerts, O.; Karim, A. |
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Title |
Band-gap tuning of graphene by Be doping and Be, B co-doping : a DFT study |
Type |
A1 Journal article |
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Year |
2015 |
Publication |
RSC advances |
Abbreviated Journal |
Rsc Adv |
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Volume |
5 |
Issue |
5 |
Pages |
55762-55773 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
First-principles density functional theory (DFT) calculations were carried out to investigate the structural and electronic properties of beryllium (Be) doped and Be and boron (B) co-doped graphene systems. We observed that not only the concentration of impurity atoms is important to tune the band-gap to some desired level, but also the specific substitution sites play a key role. In our system, which consists of 32 atoms, a maximum of 4Be and, in the co-doped state, 2Be and 3B atom substitutions are investigated. Both dopants are electron deficient relative to C atoms and cause the Fermi level to shift downward (p-type doping). A maximum band gap of 1.44 eV can be achieved on incorporation of 4Be atoms. The introduction of Be is more sensitive in terms of geometry and stability than B. However, in opening the energy gap, Be is more effective than B and N (nitrogen). Our results offer the possibility to modify the band-gap of graphene sufficiently for utilization in diverse electronic device applications. |
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Wos |
000357803200018 |
Publication Date |
2015-06-17 |
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Edition |
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ISSN |
2046-2069; |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.108 |
Times cited |
33 |
Open Access |
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Notes |
; ; |
Approved |
Most recent IF: 3.108; 2015 IF: 3.840 |
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Call Number |
c:irua:127167 |
Serial |
216 |
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