The influence of pre-adsorbed Pt on hydrogen adsorption on B2 FeTi(111)

被引：7
作者：
Verdinelli, V. [1 ,2 ]
German, E. [1 ,2 ]
Jasen, P. [1 ,2 ]
Gonzalez, E. [1 ,2 ]
Marchetti, J. M. [1 ,2 ,3 ]
机构：
[1] Univ Nacl Sur, Dept Fis, RA-8000 Bahia Blanca, Buenos Aires, Argentina
[2] IFISUR UNS CONICET, RA-8000 Bahia Blanca, Buenos Aires, Argentina
[3] Norwegian Univ Life Sci, Dept Math Sci & Technol, N-1432 As, Norway
来源：
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY | 2014年 / 39卷 / 16期
关键词：
Hydrogen; Adsorption; B2-FeTi; Platinum; DFT; TOTAL-ENERGY CALCULATIONS; AB-INITIO; ELECTRONIC-STRUCTURE; SURFACE PROCESSES; UPTAKE KINETICS; STORAGE ALLOYS; FETI; ACTIVATION; H-2; ABSORPTION;
D O I：
10.1016/j.ijhydene.2013.12.072
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
The hydrogen adsorption properties on a Pt covered Fe-terminated B2-FeTi (111) surface are studied using the Density Functional Theory (DFT). The calculations are employed to trace relevant orbital interactions and to discuss the geometric and electronic consequences of incorporating one Pt atom or a Pt monolayer on top of the FeTi surface. The most stable adsorption site is a distorted FCC hollow for one Pt atom and from this location we build the Pt monolayer (ML). The H-adsorption energy is very close among BRIDGE, HCP and FCC hollow sites (similar to-0.45 eV) being lower for the TOP site (-0.34 eV) in the case of a Pt(111) fcc surface. In the case of a Pt ML/FeTi, the H more stabilized on a BRIDGE site (similar to-1.13 eV) interacting with both a Pt and Fe atom. We also computed the density of states (DOS) and the overlap population density of states (OPDOS) in order to study the evolution of the chemical bonding after adsorption. Copyright (C) 2013, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights reserved.
引用
收藏
页码：8621 / 8630
页数：10
相关论文
共 68 条
[1]  
[Anonymous], 2005, HYDR FUEL CELLS INFR
[2]  
Bader R. F. W., 1994, ATOMS MOL QUANTUM TH
[3]   The hydrogen economy in the 21st century: a sustainable development scenario [J].
Barreto, L ;
Makihira, A ;
Riahi, K .
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 2003, 28 (03) :267-284
[4]   Review on hydrogen absorbing materials - structure, microstructure, and thermodynamic properties [J].
Bououdina, M ;
Grant, D ;
Walker, G .
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 2006, 31 (02) :177-182
[5]   Effect of nickel alloying by using ball milling on the hydrogen absorption properties of TiFe [J].
Bououdina, M ;
Fruchart, D ;
Jacquet, S ;
Pontonnier, L ;
Soubeyroux, JL .
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 1999, 24 (09) :885-890
[6]   NMR-STUDIES OF STRUCTURE AND DIFFUSION IN METAL-HYDRIDES [J].
BOWMAN, RC ;
ATTALLA, A ;
TADLOCK, WE .
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 1977, 1 (04) :421-426
[7]   Hydrogen from catalytic reforming of biomass-derived hydrocarbons in liquid water [J].
Cortright, RD ;
Davda, RR ;
Dumesic, JA .
NATURE, 2002, 418 (6901) :964-967
[8]   An overview of advanced materials for hydrogen storage [J].
David, E .
JOURNAL OF MATERIALS PROCESSING TECHNOLOGY, 2005, 162 :169-177
[9]   Influence of oxygen introduced in TiFe-based hydride forming alloy on its morphology, structural and hydrogen sorption properties [J].
Davids, Moegamat Wafeeq ;
Lototskyy, Mykhaylo .
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 2012, 37 (23) :18155-18162
[10]   Surface modification of TiFe hydrogen storage alloy by metal-organic chemical vapour deposition of palladium [J].
Davids, Moegamat Wafeeq ;
Lototskyy, Mykhaylo ;
Nechaev, Alexander ;
Naidoo, Qiling ;
Williams, Mario ;
Klochko, Yeugeniy .
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 2011, 36 (16) :9743-9750
1234567