Production of hydrogen from reactions of methane with boranes

被引：6

作者：

Swinnen, Saartje ^{[1
,2
]}

Nguyen, Vinh Son ^{[1
,2
]}

Sakai, Shogo ^{[3
]}

Nguyen, Minh Tho ^{[1
,2
]}

机构：

[1] Katholieke Univ Leuven, Dept Chem, B-3001 Louvain, Belgium

[2] Katholieke Univ Leuven, Math Modeling & Computat Sci Ctr LMCC, B-3001 Louvain, Belgium

[3] Gifu Univ, Dept Chem, Fac Engn, Gifu 5011193, Japan

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2009年 / 11卷 / 42期

基金：

日本学术振兴会;

关键词：

FILAMENTOUS CARBON; NICKEL-CATALYSTS; DIRECT CRACKING; AMMONIA BORANE; WAVE-FUNCTIONS; BASIS-SETS; RELEASE; ALANES; H-2;

D O I：

10.1039/b911693a

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 reactions of methane with different hydrides have been investigated using quantum chemical calculations (MP2 and CCSD(T) methods with the aug-cc-pVnZ one-electron functions extrapolated to the basis set limits). The hydrides of the elements of the second and third row, and also GaH3, with an electronegativity smaller than the value of hydrogen (LiH, Li2H2, BeH2, NaH, MgH2, BH3, AlH3, B2H6, Al2H6, SiH4, PH4 and GaH3) have been considered. Reactions of CH4 with either BH3 or LiH are characterized by the lowest energy barriers. Reactions using the known methylated derivatives of boranes with methane follow a similar mechanism. Calculated results strongly suggest the possible use of boranes as reagents in the reactions with methane to produce molecular hydrogen.

引用

页码：9703 / 9709

页数：7

共 28 条

[1]

[Anonymous], 2016, GAUSSIAN 16 REV B01

[2]

[Anonymous], MOLPRO is a package of ab initio programs

[3]

Bader R.F., 1995, Atoms in Molecules: A Quantum Theory

[4] A SIMPLE MEASURE OF ELECTRON LOCALIZATION IN ATOMIC AND MOLECULAR-SYSTEMS [J].

BECKE, AD ;

EDGECOMBE, KE .

JOURNAL OF CHEMICAL PHYSICS, 1990, 92 (09) :5397-5403

[5]

Biegler-König F, 2001, J COMPUT CHEM, V22, P545, DOI 10.1002/1096-987X(20010415)22:5<545::AID-JCC1027>3.0.CO

[6]

2-Y

[7] GAUSSIAN-BASIS SETS FOR USE IN CORRELATED MOLECULAR CALCULATIONS .1. THE ATOMS BORON THROUGH NEON AND HYDROGEN [J].

DUNNING, TH .

JOURNAL OF CHEMICAL PHYSICS, 1989, 90 (02) :1007-1023

[8] Effective catalysts for direct cracking of methane to produce hydrogen and filamentous carbon Part I. Nickel catalysts [J].

Ermakova, MA ;

Ermakov, DY ;

Kuvshinov, GG .

APPLIED CATALYSIS A-GENERAL, 2000, 201 (01) :61-70

[9]

Goldfuss B, 2000, ANGEW CHEM INT EDIT, V39, P4136, DOI 10.1002/1521-3773(20001117)39:22<4136::AID-ANIE4136>3.0.CO

[10]

2-F

← 1 2 3 →