A DFT Study on the Adsorption of CO and CO2 Molecules on Pt4 and Ir4 Clusters

被引：3

作者：

Munieswaran, P. ^{[1
]}

Seenithurai, S. ^{[1
]}

Pandyan, R. Kodi ^{[1
]}

Kumar, S. Vinodh ^{[1
]}

Saranya, C. ^{[1
]}

Mahendran, M. ^{[1
]}

机构：

[1] Thiagarajar Coll Engn, Dept Phys, Smart Mat Lab, Madurai 625005, Tamil Nadu, India

来源：

PROCEEDINGS OF THE 59TH DAE SOLID STATE PHYSICS SYMPOSIUM 2014 (SOLID STATE PHYSICS) | 2015年 / 1665卷

关键词：

DOS; Binding energy; adsorption; Gas sensors; Transition metals; REDUCTION; OXYGEN;

D O I：

10.1063/1.4917775

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

We analyze the electronic structure and adsorption binding energy of CO and CO2 molecules adsorbed on Ir-4 and Pt-4 clusters by using Density functional theory (DFT). It is found that the Ir-4 cluster has more adsorption binding energy than Pt4 cluster. We show that the Ir and Ir - supported materials are good catalytic materials and could be useful for gas sensor applications.

引用

页数：3

共 50 条

[1] GCMC simulations of CO2 adsorption on zeolite-supported Ir4 clusters
Smykowski, Daniel
Szyja, Bartlomiej
Szczygiel, Jerzy
[J]. JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 2014, 50 : 35 - 43
[2] A DFT Study of CO2 Hydrogenation on Faujasite-Supported Ir4 Clusters: on the Role of Water for Selectivity Control
Szyja, Bartlomiej M.
Smykowski, Daniel
Szczygiel, Jerzy
Hensen, Emiel J. M.
Pidko, Evgeny A.
[J]. CHEMCATCHEM, 2016, 8 (15) : 2500 - 2507
[3] A DFT Study of CO2 Hydrogenation on Faujasite-Supported Ir4 Clusters: on the Role of Water for Selectivity Control
Szyja, Bartlomiej M.
Smykowski, Daniel
Szczygiel, Jerzy
Hensen, Emiel J. M.
Pidko, Evgeny A.
[J]. ChemCatChem, 2016, 8 (15): : 2500 - 2507
[4] RAMAN FREQUENCIES OF METAL CLUSTERS - IR4(CO)12
QUICKSALL, CO
SPIRO, TG
[J]. CHEMICAL COMMUNICATIONS, 1967, (16) : 839 - +
[5] The role of Ir4 cluster in enhancing the adsorption of CO2 on selected zeolites - GCMC simulations
Smykowski, Daniel
Nowak, Kacper
Luzny, Rafal
Szczygiel, Jerzy
Szyja, Bartlomiej M.
[J]. JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 2015, 59 : 72 - 80
[6] LABILIZATION OF CO DISSOCIATION FROM METAL-CLUSTERS .2. AN INVESTIGATION OF SUBSTITUTION-REACTIONS OF BIS-SUBSTITUTED DERIVATIVES OF TETRAIRIDIUM DODECACARBONYL, IR4(CO)10L2 IR4(CO)10PPH3(2),IR4(CO)10P(OPH)3(2),IR4(CO)10PBU3(2),IR4(CO)10ASPH3(2)
SONNENBERGER, DC
ATWOOD, JD
[J]. ORGANOMETALLICS, 1982, 1 (05) : 694 - 698
[7] XPS STUDY OF SMALL IRIDIUM CLUSTERS - COMPARISON WITH THE IR4 (CO)12 MOLECULE
FRITSCH, A
LEGARE, P
[J]. SURFACE SCIENCE, 1984, 145 (2-3) : L517 - L523
[8] Saturation of Small Supported Metal Clusters by Adsorbed Hydrogen. A Computational Study on Tetrahedral Models of Rh4, Ir4, and Pt4
St Petkov, Petko
Petrova, Galina P.
Vayssilov, Georgi N.
Roesch, Notker
[J]. JOURNAL OF PHYSICAL CHEMISTRY C, 2010, 114 (18): : 8500 - 8506
[9] CHEMISTRY OF IRIDIUM CARBONYL CLUSTERS - PREPARATION OF IR4(CO)12
DELLAPERGOLA, R
GARLASCHELLI, L
MARTINENGO, S
[J]. JOURNAL OF ORGANOMETALLIC CHEMISTRY, 1987, 331 (02) : 271 - 274
[10] A first-principles study of methylcyclohexane adsorption on Pt4 clusters
Yu, Shengping
Zeng, Qun
Yang, Shengyong
Yang, Mingli
[J]. JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, 2010, 43 (18)

← 1 2 3 4 5 →