CH4 dissociation on NiM(111) (M = Co, Rh, Ir) surface: A first-principles study

被引：38

作者：

Li, Kai ^{[1
]}

Jiao, Menggai ^{[1
]}

Wang, Ying ^{[1
]}

Wu, Zhijian ^{[1
]}

机构：

[1] Chinese Acad Sci, Changchun Inst Appl Chem, State Key Lab Rare Earth Resource Utilizat, Changchun 130022, Peoples R China

来源：

SURFACE SCIENCE | 2013年 / 617卷

基金：

中国国家自然科学基金;

关键词：

NiM; (M; Co; Rh; Ir); CH4; dissociation; Energy barrier; First-principles; INITIO MOLECULAR-DYNAMICS; DENSITY-FUNCTIONAL THEORY; TOTAL-ENERGY CALCULATIONS; CARBON-DIOXIDE; SUPPORTED NI; BIMETALLIC CATALYSTS; METHANE; METAL; DECOMPOSITION; TRANSITION;

D O I：

10.1016/j.susc.2013.08.004

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 dissociation of CH4 on NiM(111) (M = Co, Rh or Ir) surface has been investigated by using the density functional theory. The possible adsorption sites are proposed and the favorite adsorption site is determined. The potential energy surfaces for CH4 dissociation are presented. By comparing with pure Ni(111), it is found that the dissociation of CH4 on NiM(111) surface is more favored, especially on M atom of NiM(111) surface. NiRh and NiIr show higher catalytic ability for CH4 dissociation than that of NiCo and pure Ni. NiRh and NiIr are predicted to be the good catalyst for CH4 dissociation, in particular the former. (C) 2013 Elsevier B.V. All rights reserved.

引用

页码：149 / 155

页数：7

共 68 条

[1] An experimental investigation into the CO2 gasification of deactivated activated-carbon catalyst used for methane decomposition to produce hydrogen [J].

Abbas, Hazzim F. ;

Daud, W. M. A. Wan .

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 2010, 35 (01) :141-150

[2] Coprecipitated Ni-alumina and Ni-Cu-alumina catalysts of methane decomposition and carbon deposition .2. Evolution of the catalysts in reaction [J].

Avdeeva, LB ;

Goncharova, OV ;

Kochubey, DI ;

Zaikovskii, VI ;

Plyasova, LM ;

Novgorodov, BN ;

Shaikhutdinov, SK .

APPLIED CATALYSIS A-GENERAL, 1996, 141 (1-2) :117-129

[3] Mechanisms of catalyst deactivation [J].

Bartholomew, CH .

APPLIED CATALYSIS A-GENERAL, 2001, 212 (1-2) :17-60

[4] CARBON DEPOSITION IN STEAM REFORMING AND METHANATION [J].

BARTHOLOMEW, CH .

CATALYSIS REVIEWS-SCIENCE AND ENGINEERING, 1982, 24 (01) :67-112

[5] COLLISION-INDUCED DESORPTION OF PHYSISORBED CH4 FROM NI(111) - EXPERIMENTS AND SIMULATIONS [J].

BECKERLE, JD ;

JOHNSON, AD ;

CEYER, ST .

JOURNAL OF CHEMICAL PHYSICS, 1990, 93 (06) :4047-4065

[6] Steam reforming and graphite formation on Ni catalysts [J].

Bengaard, HS ;

Norskov, JK ;

Sehested, J ;

Clausen, BS ;

Nielsen, LP ;

Molenbroek, AM ;

Rostrup-Nielsen, JR .

JOURNAL OF CATALYSIS, 2002, 209 (02) :365-384

[7] Design of a surface alloy catalyst for steam reforming [J].

Besenbacher, F ;

Chorkendorff, I ;

Clausen, BS ;

Hammer, B ;

Molenbroek, AM ;

Norskov, JK ;

Stensgaard, I .

SCIENCE, 1998, 279 (5358) :1913-1915

[8] PROJECTOR AUGMENTED-WAVE METHOD [J].

BLOCHL, PE .

PHYSICAL REVIEW B, 1994, 50 (24) :17953-17979

[9]

Brandford M.C.J., 1996, APPL CATAL A-GEN, V142, P97

[10] Energetics of methane dissociative adsorption on Rh{111} from DFT calculations [J].

Bunnik, Bouke S. ;

Kramer, Gert Jan .

JOURNAL OF CATALYSIS, 2006, 242 (02) :309-318

← 1 2 3 4 5 6 7 →