Effects of strain on PdZn(1 0 0) for methoxide decomposition: A DFT study

Xiang Li; Rern Jern Lim; Jong Min Lee; Xin Wang; Kok Hwa Lim

doi:10.1016/j.molcata.2014.06.029

Effects of strain on PdZn(1 0 0) for methoxide decomposition: A DFT study

Xiang Li
, Rern Jern Lim
, Jong Min Lee
, Xin Wang
, Kok Hwa Lim

Research output: Journal Publications and Reviews › RGC 21 - Publication in refereed journal › peer-review

3 Citations (Scopus)

Abstract

Density functional theory has been used to systematically investigate the adsorption of methoxide and its decomposed intermediates (i.e. H, O, CH ₃ and CH₂O) as well as methoxide decomposition reaction on strained PdZn(1 0 0) surfaces. The reaction and activation energies of methoxide CH and CO bond breaking process showed that expansive strain increased the activity of the PdZn(1 0 0) surface toward methoxide decomposition, but reduced its selectivity. © 2014 Elsevier B.V.

Original language	English
Pages (from-to)	296-301
Journal	Journal of Molecular Catalysis A: Chemical
Volume	393
DOIs	https://doi.org/10.1016/j.molcata.2014.06.029
Publication status	Published - 1 Nov 2014
Externally published	Yes

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Publication details (e.g. title, author(s), publication statuses and dates) are captured on an “AS IS” and “AS AVAILABLE” basis at the time of record harvesting from the data source. Suggestions for further amendments or supplementary information can be sent to [email protected].

Research Keywords

Decomposition
DFT
Methanol
PdZn
Strain

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title = "Effects of strain on PdZn(1 0 0) for methoxide decomposition: A DFT study",

abstract = "Density functional theory has been used to systematically investigate the adsorption of methoxide and its decomposed intermediates (i.e. H, O, CH 3 and CH2O) as well as methoxide decomposition reaction on strained PdZn(1 0 0) surfaces. The reaction and activation energies of methoxide CH and CO bond breaking process showed that expansive strain increased the activity of the PdZn(1 0 0) surface toward methoxide decomposition, but reduced its selectivity. {\textcopyright} 2014 Elsevier B.V.",

keywords = "Decomposition, DFT, Methanol, PdZn, Strain",

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note = "Publication details (e.g. title, author(s), publication statuses and dates) are captured on an “AS IS” and “AS AVAILABLE” basis at the time of record harvesting from the data source. Suggestions for further amendments or supplementary information can be sent to [email protected]. ",

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doi = "10.1016/j.molcata.2014.06.029",

language = "English",

volume = "393",

pages = "296--301",

journal = "Journal of Molecular Catalysis A: Chemical",

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TY - JOUR

T1 - Effects of strain on PdZn(1 0 0) for methoxide decomposition

T2 - A DFT study

AU - Li, Xiang

AU - Lim, Rern Jern

AU - Lee, Jong Min

AU - Wang, Xin

AU - Lim, Kok Hwa

N1 - Publication details (e.g. title, author(s), publication statuses and dates) are captured on an “AS IS” and “AS AVAILABLE” basis at the time of record harvesting from the data source. Suggestions for further amendments or supplementary information can be sent to [email protected].

PY - 2014/11/1

Y1 - 2014/11/1

N2 - Density functional theory has been used to systematically investigate the adsorption of methoxide and its decomposed intermediates (i.e. H, O, CH 3 and CH2O) as well as methoxide decomposition reaction on strained PdZn(1 0 0) surfaces. The reaction and activation energies of methoxide CH and CO bond breaking process showed that expansive strain increased the activity of the PdZn(1 0 0) surface toward methoxide decomposition, but reduced its selectivity. © 2014 Elsevier B.V.

AB - Density functional theory has been used to systematically investigate the adsorption of methoxide and its decomposed intermediates (i.e. H, O, CH 3 and CH2O) as well as methoxide decomposition reaction on strained PdZn(1 0 0) surfaces. The reaction and activation energies of methoxide CH and CO bond breaking process showed that expansive strain increased the activity of the PdZn(1 0 0) surface toward methoxide decomposition, but reduced its selectivity. © 2014 Elsevier B.V.

KW - Decomposition

KW - DFT

KW - Methanol

KW - PdZn

KW - Strain

UR - https://www.scopus.com/pages/publications/84904308257

UR - https://www.scopus.com/record/pubmetrics.uri?eid=2-s2.0-84904308257&origin=recordpage

U2 - 10.1016/j.molcata.2014.06.029

DO - 10.1016/j.molcata.2014.06.029

M3 - RGC 21 - Publication in refereed journal

SN - 1381-1169

VL - 393

SP - 296

EP - 301

JO - Journal of Molecular Catalysis A: Chemical

JF - Journal of Molecular Catalysis A: Chemical

ER -

Effects of strain on PdZn(1 0 0) for methoxide decomposition: A DFT study

Abstract

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Research Keywords

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