Role of Strain and Ligand Effect in H2 Formation from HCOOH Decomposition on Bimetallic Pd/M (M=Late Transition FCC Metals) Alloys

Jinwon Cho; Sangheon Lee; Sung Pil Yoon; Jonghee Han; Suk Woo Nam; Kwan Young Lee; Hyung Chul Ham

Role of Strain and Ligand Effect in H2 Formation from HCOOH Decomposition on Bimetallic Pd/M (M=Late Transition FCC Metals) Alloys

Jinwon Cho, Sangheon Lee, Sung Pil Yoon, Jonghee Han, Suk Woo Nam, Kwan Young Lee, Hyung Chul Ham

Department of Chemical Engineering & Materials Science

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › peer-review

Abstract

In this study, we have elucidated the role of heteronuclear interactions in determining the selective H2 formation from HCOOH decomposition on bimetallic Pdshell/Mcore (M = Rh, Pt, Ir, Cu, Au, Ag) catalysts. We found that HCOOH decomposition strongly depends on the variation of surface charge polarization (ligand effect) and lattice distance (strain effect), which are caused by the heteronuclear interactions between surface Pd and core M atoms. That is, the surface lattice contraction leads to the downshift of d band centers in comparison to the pure Pd case, while the electronic charge increase in surface Pd atoms results in the depletion of the density of states for dz², dyz, and dxz orbitals. Our study highlights the importance of properly tailoring lattice and charge state of the surface by tuning heteronuclear interactions in bimetallic Pdshell/Mcore catalysts for enhancing the catalysis of HCOOH decomposition toward H2 production, and other chemical reactions.

Original language	English
Title of host publication	EFC 2017 - Proceedings of the 7th European Fuel Cell Piero Lunghi Conference
Editors	Viviana Cigolotti, Chiara Barchiesi, Michela Chianella
Publisher	ENEA
Pages	393-394
Number of pages	2
ISBN (Electronic)	9788882863241
State	Published - 2017
Event	7th European Fuel Cell Piero Lunghi Conference, EFC 2017 - Naples, Italy Duration: 12 Dec 2017 → 15 Dec 2017

Publication series

Name	EFC 2017 - Proceedings of the 7th European Fuel Cell Piero Lunghi Conference

Conference

Conference	7th European Fuel Cell Piero Lunghi Conference, EFC 2017
Country/Territory	Italy
City	Naples
Period	12/12/17 → 15/12/17

Bibliographical note

Publisher Copyright:
© EFC 2017 - Proceedings of the 7th European Fuel Cell Piero Lunghi Conference.

Keywords

Catalyst
Density Functional Theory
Formic acid
Hydrogen

Cite this

Cho, J., Lee, S., Yoon, S. P., Han, J., Nam, S. W., Lee, K. Y., & Ham, H. C. (2017). Role of Strain and Ligand Effect in H2 Formation from HCOOH Decomposition on Bimetallic Pd/M (M=Late Transition FCC Metals) Alloys. In V. Cigolotti, C. Barchiesi, & M. Chianella (Eds.), EFC 2017 - Proceedings of the 7th European Fuel Cell Piero Lunghi Conference (pp. 393-394). (EFC 2017 - Proceedings of the 7th European Fuel Cell Piero Lunghi Conference). ENEA.

Cho, Jinwon ; Lee, Sangheon ; Yoon, Sung Pil et al. / Role of Strain and Ligand Effect in H2 Formation from HCOOH Decomposition on Bimetallic Pd/M (M=Late Transition FCC Metals) Alloys. EFC 2017 - Proceedings of the 7th European Fuel Cell Piero Lunghi Conference. editor / Viviana Cigolotti ; Chiara Barchiesi ; Michela Chianella. ENEA, 2017. pp. 393-394 (EFC 2017 - Proceedings of the 7th European Fuel Cell Piero Lunghi Conference).

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title = "Role of Strain and Ligand Effect in H2 Formation from HCOOH Decomposition on Bimetallic Pd/M (M=Late Transition FCC Metals) Alloys",

abstract = "In this study, we have elucidated the role of heteronuclear interactions in determining the selective H2 formation from HCOOH decomposition on bimetallic Pdshell/Mcore (M = Rh, Pt, Ir, Cu, Au, Ag) catalysts. We found that HCOOH decomposition strongly depends on the variation of surface charge polarization (ligand effect) and lattice distance (strain effect), which are caused by the heteronuclear interactions between surface Pd and core M atoms. That is, the surface lattice contraction leads to the downshift of d band centers in comparison to the pure Pd case, while the electronic charge increase in surface Pd atoms results in the depletion of the density of states for dz2, dyz, and dxz orbitals. Our study highlights the importance of properly tailoring lattice and charge state of the surface by tuning heteronuclear interactions in bimetallic Pdshell/Mcore catalysts for enhancing the catalysis of HCOOH decomposition toward H2 production, and other chemical reactions.",

keywords = "Catalyst, Density Functional Theory, Formic acid, Hydrogen",

author = "Jinwon Cho and Sangheon Lee and Yoon, {Sung Pil} and Jonghee Han and Nam, {Suk Woo} and Lee, {Kwan Young} and Ham, {Hyung Chul}",

note = "Publisher Copyright: {\textcopyright} EFC 2017 - Proceedings of the 7th European Fuel Cell Piero Lunghi Conference.; 7th European Fuel Cell Piero Lunghi Conference, EFC 2017 ; Conference date: 12-12-2017 Through 15-12-2017",

year = "2017",

language = "English",

series = "EFC 2017 - Proceedings of the 7th European Fuel Cell Piero Lunghi Conference",

publisher = "ENEA",

pages = "393--394",

editor = "Viviana Cigolotti and Chiara Barchiesi and Michela Chianella",

booktitle = "EFC 2017 - Proceedings of the 7th European Fuel Cell Piero Lunghi Conference",

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Cho, J, Lee, S, Yoon, SP, Han, J, Nam, SW, Lee, KY & Ham, HC 2017, Role of Strain and Ligand Effect in H2 Formation from HCOOH Decomposition on Bimetallic Pd/M (M=Late Transition FCC Metals) Alloys. in V Cigolotti, C Barchiesi & M Chianella (eds), EFC 2017 - Proceedings of the 7th European Fuel Cell Piero Lunghi Conference. EFC 2017 - Proceedings of the 7th European Fuel Cell Piero Lunghi Conference, ENEA, pp. 393-394, 7th European Fuel Cell Piero Lunghi Conference, EFC 2017, Naples, Italy, 12/12/17.

Role of Strain and Ligand Effect in H2 Formation from HCOOH Decomposition on Bimetallic Pd/M (M=Late Transition FCC Metals) Alloys. / Cho, Jinwon; Lee, Sangheon; Yoon, Sung Pil et al.
EFC 2017 - Proceedings of the 7th European Fuel Cell Piero Lunghi Conference. ed. / Viviana Cigolotti; Chiara Barchiesi; Michela Chianella. ENEA, 2017. p. 393-394 (EFC 2017 - Proceedings of the 7th European Fuel Cell Piero Lunghi Conference).

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › peer-review

TY - GEN

T1 - Role of Strain and Ligand Effect in H2 Formation from HCOOH Decomposition on Bimetallic Pd/M (M=Late Transition FCC Metals) Alloys

AU - Cho, Jinwon

AU - Lee, Sangheon

AU - Yoon, Sung Pil

AU - Han, Jonghee

AU - Nam, Suk Woo

AU - Lee, Kwan Young

AU - Ham, Hyung Chul

N1 - Publisher Copyright: © EFC 2017 - Proceedings of the 7th European Fuel Cell Piero Lunghi Conference.

PY - 2017

Y1 - 2017

N2 - In this study, we have elucidated the role of heteronuclear interactions in determining the selective H2 formation from HCOOH decomposition on bimetallic Pdshell/Mcore (M = Rh, Pt, Ir, Cu, Au, Ag) catalysts. We found that HCOOH decomposition strongly depends on the variation of surface charge polarization (ligand effect) and lattice distance (strain effect), which are caused by the heteronuclear interactions between surface Pd and core M atoms. That is, the surface lattice contraction leads to the downshift of d band centers in comparison to the pure Pd case, while the electronic charge increase in surface Pd atoms results in the depletion of the density of states for dz2, dyz, and dxz orbitals. Our study highlights the importance of properly tailoring lattice and charge state of the surface by tuning heteronuclear interactions in bimetallic Pdshell/Mcore catalysts for enhancing the catalysis of HCOOH decomposition toward H2 production, and other chemical reactions.

AB - In this study, we have elucidated the role of heteronuclear interactions in determining the selective H2 formation from HCOOH decomposition on bimetallic Pdshell/Mcore (M = Rh, Pt, Ir, Cu, Au, Ag) catalysts. We found that HCOOH decomposition strongly depends on the variation of surface charge polarization (ligand effect) and lattice distance (strain effect), which are caused by the heteronuclear interactions between surface Pd and core M atoms. That is, the surface lattice contraction leads to the downshift of d band centers in comparison to the pure Pd case, while the electronic charge increase in surface Pd atoms results in the depletion of the density of states for dz2, dyz, and dxz orbitals. Our study highlights the importance of properly tailoring lattice and charge state of the surface by tuning heteronuclear interactions in bimetallic Pdshell/Mcore catalysts for enhancing the catalysis of HCOOH decomposition toward H2 production, and other chemical reactions.

KW - Catalyst

KW - Density Functional Theory

KW - Formic acid

KW - Hydrogen

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M3 - Conference contribution

AN - SCOPUS:85173559638

T3 - EFC 2017 - Proceedings of the 7th European Fuel Cell Piero Lunghi Conference

SP - 393

EP - 394

BT - EFC 2017 - Proceedings of the 7th European Fuel Cell Piero Lunghi Conference

A2 - Cigolotti, Viviana

A2 - Barchiesi, Chiara

A2 - Chianella, Michela

PB - ENEA

T2 - 7th European Fuel Cell Piero Lunghi Conference, EFC 2017

Y2 - 12 December 2017 through 15 December 2017

ER -

Cho J, Lee S, Yoon SP, Han J, Nam SW, Lee KY et al. Role of Strain and Ligand Effect in H2 Formation from HCOOH Decomposition on Bimetallic Pd/M (M=Late Transition FCC Metals) Alloys. In Cigolotti V, Barchiesi C, Chianella M, editors, EFC 2017 - Proceedings of the 7th European Fuel Cell Piero Lunghi Conference. ENEA. 2017. p. 393-394. (EFC 2017 - Proceedings of the 7th European Fuel Cell Piero Lunghi Conference).

Role of Strain and Ligand Effect in H2 Formation from HCOOH Decomposition on Bimetallic Pd/M (M=Late Transition FCC Metals) Alloys

Abstract

Publication series

Conference

Bibliographical note

Keywords

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