Density functional theory calculations of XPS binding energy shift for nitrogen-containing graphene-like structures

被引：370

作者：

Artyushkova, K. ^{[1
]}

Kiefer, B. ^{[2
]}

Halevi, B. ^{[1
]}

Knop-Gericke, A. ^{[3
]}

Schlogl, R. ^{[3
]}

Atanassov, P. ^{[1
]}

机构：

[1] Univ New Mexico, Dept Chem & Nucl Engn, Albuquerque, NM 87131 USA

[2] New Mexico State Univ, Dept Phys, Las Cruzes, NM 88003 USA

[3] Max Planck Gesell, Fritz Haber Inst, D-14195 Berlin, Germany

来源：

CHEMICAL COMMUNICATIONS | 2013年 / 49卷 / 25期

关键词：

OXYGEN REDUCTION REACTION; ELECTROLYTE FUEL-CELLS; CATHODE CATALYSTS; ULTRASOFT PSEUDOPOTENTIALS; CARBON NANOSTRUCTURES; IRON; ELECTROCATALYSTS; COMBUSTION; PYROLYSIS; EVOLUTION;

D O I：

10.1039/c3cc40324f

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Our results validate the use of independent DFT predicted BE shifts for defect identification and constraining ambient pressure XPS observations for Me-N-x moieties in pyrolyzed carbon based ORR electrocatalysts. This supports the understanding of such catalysts as vacancy-and-substitution defects in a graphene-like matrix.

引用

页码：2539 / 2541

页数：3

共 30 条

[1]

[Anonymous], 1992, HIGH RESOLUTION XPS, DOI DOI 10.1002/ADMA.19930051035

[2] Optimization of ink composition based on a non-platinum cathode for single membrane electrode assembly proton exchange membrane fuel cells [J].

Artyushkova, K. ;

Habel-Rodriguez, D. ;

Olson, T. S. ;

Atanassov, P. .

JOURNAL OF POWER SOURCES, 2013, 226 :112-121

[3] Predictive modeling of electrocatalyst structure based on structure-to-property correlations of X-ray photoelectron spectroscopic and electrochemical measurements [J].

Artyushkova, Kateryna ;

Pylypenko, Svitlana ;

Olson, Tim S. ;

Fulghum, Julia E. ;

Atanassov, Plamen .

LANGMUIR, 2008, 24 (16) :9082-9088

[4] XPS structural studies of nano-composite non-platinum electrocatalysts for polymer electrolyte fuel cells [J].

Artyushkova, Kateryna ;

Levendosky, Stephen ;

Atanassov, Plamen ;

Fulghum, Julia .

TOPICS IN CATALYSIS, 2007, 46 (3-4) :263-275

[5] A class of non-precious metal composite catalysts for fuel cells [J].

Bashyam, Rajesh ;

Zelenay, Piotr .

NATURE, 2006, 443 (7107) :63-66

[6] Nitrogen-Containing Carbon Nanostructures as Oxygen-Reduction Catalysts [J].

Biddinger, Elizabeth J. ;

von Deak, Dieter ;

Ozkan, Umit S. .

TOPICS IN CATALYSIS, 2009, 52 (11) :1566-1574

[7] A review on non-precious metal electrocatalysts for PEM fuel cells [J].

Chen, Zhongwei ;

Higgins, Drew ;

Yu, Aiping ;

Zhang, Lei ;

Zhang, Jiujun .

ENERGY & ENVIRONMENTAL SCIENCE, 2011, 4 (09) :3167-3192

[8] DENSITY-FUNCTIONAL CALCULATION OF CORE-ELECTRON BINDING-ENERGIES OF C, N, O, AND F [J].

CHONG, DP .

JOURNAL OF CHEMICAL PHYSICS, 1995, 103 (05) :1842-1845

[9] XPS quantitative analysis and models of supported oxide catalysts [J].

Cimino, A ;

Gazzoli, D ;

Valigi, M .

JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA, 1999, 104 (1-3) :1-29

[10] Multitechnique Characterization of a Polyaniline-Iron-Carbon Oxygen Reduction Catalyst [J].

Ferrandon, Magali ;

Kropf, A. Jeremy ;

Myers, Deborah J. ;

Artyushkova, Kateryna ;

Kramm, Ulrike ;

Bogdanoff, Peter ;

Wu, Gang ;

Johnston, Christina M. ;

Zelenay, Piotr .

JOURNAL OF PHYSICAL CHEMISTRY C, 2012, 116 (30) :16001-16013

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