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第1卷 金屬氧化物的顯微結(jié)構(gòu)表征與建模 下冊-化學(xué)傳感器:仿真與建模-影印版

第1卷 金屬氧化物的顯微結(jié)構(gòu)表征與建模 下冊-化學(xué)傳感器:仿真與建模-影印版

出版社:哈爾濱工業(yè)大學(xué)出版社出版時間:2015-01-01
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第1卷 金屬氧化物的顯微結(jié)構(gòu)表征與建模 下冊-化學(xué)傳感器:仿真與建模-影印版 版權(quán)信息

第1卷 金屬氧化物的顯微結(jié)構(gòu)表征與建模 下冊-化學(xué)傳感器:仿真與建模-影印版 內(nèi)容簡介

      《化學(xué)傳感器·仿真與建模(第1卷):金屬氧化物的顯微結(jié)構(gòu)表征與建模(下冊)(英文版)(影印版)》內(nèi)容簡介:在車輛和艦艇等移動應(yīng)用領(lǐng)域,金屬支撐固體氧化物燃料電池sofc具有很高的應(yīng)用潛力。然而,為實現(xiàn)大規(guī)模商業(yè)化應(yīng)用,金屬支撐sofc技術(shù)在高成本和低可靠性上必須取得實質(zhì)性突破。在面對上述挑戰(zhàn)的持續(xù)努力中,電池性能優(yōu)化測試和失敗模式診斷發(fā)揮著重要作用。在燃料電池診斷工具中,交流阻抗譜,也稱為電化學(xué)阻抗譜,被廣泛用來作為電池性能評價和退化診斷分析。

第1卷 金屬氧化物的顯微結(jié)構(gòu)表征與建模 下冊-化學(xué)傳感器:仿真與建模-影印版 目錄

preface
about the editor
contributors
6 modeling interactions of metal oxide surfaces with water
l.vlcek
p.ganesh
a.bandura
e.mamontov
m.predota
p.t.cummings
d.j.wesolowski
1 introduction
2 metal oxide—water interactions and their study
2.1 general oxide properties and surface processes
2.2 experimental methods
2.3 computer simulations
2.4 theoretical models
3 electronic structure and surface reactions
3.1 tio2
3.2 sno2
3.3 zno
4 thermodynamic and structural aspects of adsorption
4.1 tio2
4.2 sno2
4.3 zno
5 dynamics of adsorbed water
5.1 fast processes—proton motion
5.2 slow processes—molecular motion
6 perspectives
7 acknowledgments
references
7 density functional theory study of water dissociative chemisorption on metal oxide surfaces
c.zhou
h.cheng
1 introduction
2 catalytic water dissociation on metal oxide surfaces
2.1 water dissociative chemisorption on fe3o4(111) surfaces
2.2 water dissociative chemisorption on rutile—tio2(110) surfaces
2.3 water dissociative chemisorption on α—al2o3(100) surfaces
4 summary
5 acknowledgments
references
8 first—principles studies of hydrogen spillover mechanisms on metal oxides
l.chen
m.yang
h.cheng
1 introduction
2 general view of spillover
2.1 mechanism of hydrogen spillover on metal oxide
2.2 the role of noble metals in the spillover effect
2.3 the role of spillover in chemical sensors
2.4 experimental confirmations of the presence of spillover effect
3 computational approach
4 hydrogen spilloverin moo3
5 hydrogen spilloverin al2o3
6 hydrogen spilloverin wo3
7 summary
references
9 adsorption and diffusion of adatoms and small clusters on metal oxide surfaces
r.ferrando
a.fortunelli
1 introduction
2 theoretical methods and concepts in metal/oxide interaction
2.1 theoretical methods
2.2 concepts in metal/oxide interaction
3 diffusion of isolated adatoms
3.1 energy barriers for isolated adatoms on flat mgo(001)
3.2 long jumps in adatom diffusion
3.3 diffusion in the presence of defects
4 diffusion of dimers, trimers, and tetramers
4.1 dimers
4.2 trimers
4.3 tetramers
5 adsorption and diffusion on exotic (ultrathin) oxide substrates
5.1 adsorption
5.2 diffusion
6 conclusions
references
10 effect of size on the phase stability of nanostructures
s.li
q.jiang
1 introduction and motivation
2 phase stability and structural phase transition
2.1 crystals and crystalline structures
2.2 factors triggering phase transitions
2.3 size effect on phase—transition pressure and temperature of nanostructures
2.4 research on the thermodynamics of solid structural nanophase transitions
2.5 effect of surface: surface energy and surface stress
2.6 effect of shape on phase stability
3 theoretical methods for size—dependent phase stabilitv
3.1 simulation techniques
3.2 thermodynamics
3.3 applications: case studies
4 concluding remarks
references
11 segregation—induced grain—boundary electrical pui—ential in ionic oxide material8: simulation approache8 and pending challenges
r.l.gonzalez romero
j j.melendez martinez
f.l.cumbrera hernandez
d.gomez garcia
1 introduction: generalldeas about segregation effects in oxide materials
2 modeling of segregation to the grain boundaries: analytical (or continuum) approach
3 atomistic approach: molecular dynamics modeling
4 mesoscopic approach: phase—field models
4.1 topological evolution of a collective of many grains
4.2 microstructural evolution coupled with chemical segregation
5 pending problems and future prospects
6 acknowledgments
references
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