Reaction mechanism of methylamine decomposition on Ru(0001): a density functional theory study

被引：5

作者：

Lv, Cun-Qin ^{[1
]}

Liu, Jian-Hong ^{[1
]}

Song, Xiao-fei ^{[1
]}

Guo, Yong ^{[1
]}

Wang, Gui-Chang ^{[2
,3
]}

机构：

[1] Shanxi Datong Univ, Coll Chem & Environm Engn, Datong 037009, Shanxi Province, Peoples R China

[2] Nankai Univ, Dept Chem, Tianjin 300071, Peoples R China

[3] Nankai Univ, Ctr Theoret Chem Study, Tianjin 300071, Peoples R China

来源：

JOURNAL OF MOLECULAR MODELING | 2014年 / 20卷 / 03期

基金：

中国国家自然科学基金;

关键词：

DFT calculation; Methylamine decomposition; Reaction mechanism; Ru(0001); Slab model; AUGMENTED-WAVE METHOD; THERMAL-DECOMPOSITION; SURFACE-CHEMISTRY; NI(111) SURFACE; ADSORPTION; CH3NH2; TRANSITION; NI(100); TRIMETHYLAMINE; MOLECULES;

D O I：

10.1007/s00894-014-2137-4

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

The reaction mechanism of methylamine decomposition on Ru(0001) has been systematically investigated by density functional theory slab calculations. The decomposition network has also been described. The adsorption energies under the most stable configuration of the possible species and the energy barriers of the possible elementary reactions involved are obtained. Desorption is preferred for adsorbing methylamine and hydrogen, whereas for the other species, decomposition is more favorable. Our calculated results show that methylamine decomposition on Ru(0001) starts with H2CNH2 formation from methyl dehydrogenation, followed by subsequent methylene dehydrogenation, bond breaking of N-H and C-N in HCNH 2, CH dehydrogenation and C-N bond cleavage in HCNH, and dehydrogenation of NH2, NH, and CH.

引用

页数：10

共 35 条

[1] ELECTRON-ENERGY LOSS SPECTROSCOPY (EELS) OF CH3NH2 ADSORBED ON NI(100), NI(111), CR(100), AND CR(111) [J].

BACA, AG ;

SCHULZ, MA ;

SHIRLEY, DA .

JOURNAL OF CHEMICAL PHYSICS, 1985, 83 (11) :6001-6008

[2] ADSORPTION AND DECOMPOSITION OF CH3NH2 ON MO(100)-C(2X2)N [J].

BAFRALI, R ;

BELL, AT .

SURFACE SCIENCE, 1994, 316 (03) :267-276

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

BLOCHL, PE .

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

[4] THE ADSORPTION OF METHYLAMINE ON PT(111) [J].

BRIDGE, ME ;

SOMERS, J .

VACUUM, 1988, 38 (4-5) :317-320

[5] TEMPERATURE-PROGRAMMED REACTION OF METHYLAMINE ON THE NI(100) SURFACE [J].

CHANG, CC ;

KHONG, C ;

SAIKI, R .

JOURNAL OF VACUUM SCIENCE & TECHNOLOGY A-VACUUM SURFACES AND FILMS, 1993, 11 (04) :2122-2127

[6] THE ADSORPTION AND DECOMPOSITION OF METHYLAMINE ON PD(111) [J].

CHEN, JJ ;

WINOGRAD, N .

SURFACE SCIENCE, 1995, 326 (03) :285-300

[7] SURFACE-REACTION PATHWAYS OF METHYLAMINE ON THE NI(111) SURFACE [J].

CHORKENDORFF, I ;

RUSSELL, JN ;

YATES, JT .

JOURNAL OF CHEMICAL PHYSICS, 1987, 86 (08) :4692-4700

[8] DECOMPOSITION OF CH3NH2 ON PT AND RH - RATE OSCILLATIONS AND SURFACE INTERMEDIATES [J].

CORDONIER, GA ;

SCHUTH, F ;

SCHMIDT, LD .

VACUUM, 1990, 41 (1-3) :278-281

[9]

Eckerlin P., 1971, STRUCTURE DATA ELEME

[10] VIBRATIONAL-SPECTRA AND THERMAL-DECOMPOSITION OF METHYLAMINE AND ETHYLAMINE ON NI(111) [J].

GARDIN, DE ;

SOMORJAI, GA .

JOURNAL OF PHYSICAL CHEMISTRY, 1992, 96 (23) :9424-9431

← 1 2 3 4 →