摘要
依据所提出的煤表面原子簇模型 ,量子化学从头计算 (STO 4 31G)表明甲烷分子与煤表面相互作用是各向异性的 ,最大作用势 (吸附势 )为 2 .6 5kJ/mol,旋转势垒为 1.34kJ/mol.结果表明甲烷在煤粒表面上的吸附属物理过程 (表面凝聚 )。
The atom cluster model of coal surface is proposed.Quantum chemical ab initio calculation with base set STO 4 31G indicates that the interaction between CH 4 and coal surface is anisotropy and the maximum interaction potential (or adsorption potential) is 2.65 kJ/mol,rotation potential barrier is 1.34 kJ/mol.These results have shown that the adsorption of methane on coal surface should be a physical process (that is,freezing on surface).
出处
《重庆大学学报（自然科学版）》
CAS
CSCD
2000年第3期77-79,83,共4页
Journal of Chongqing University
基金
国家教委博士学科点基金
关键词
煤
甲烷分子
量子化学
从头计算
相互作用
吸附
coal
CH_4
interaction potential
quantum chemistry
ab initio calculation
