燃料化学学报2017，Vol.45Issue(1)：34-42,9.
Pd/Cu（111）双金属表面催化糠醛脱碳及加氢的反应机理
Decarbonylation and hydrogenation reaction of furfural on Pd/Cu(111) surface
摘要
Abstract
The adsorption behavior, decarbonylation and hydrogenation reaction mechanisms of furfural on best Pd/Cu(111) bimetallic model were investigated by density functional theory method. The results show that the initial adsorption at O3-Pd-top and O7-Cu-hcp site is most stable, with the adsorption energy of 73. 4 kJ/mol. On the Pd/Cu ( 111 ) bimetallic surface, decarbonylation reaction of furfural is more likely to occur. The decarbonylation reaction of furfural has low activation energy. Each steps of decarbonylation mechanism is exothermic reaction. Furfural tends to form ( C4 H3 O) CO by losing the H atom from the branch chain, and furan is then formed by decarbonylation and hydrogenation of the intermediate. Throughout the process, the hydrogenation of C4 H3 O is the rate-determining step with the highest activation energy barrier of 72. 6 kJ/mol. For the hydrogenation of furfural, reacting with the first hydrogen is the rate-determining step, and it has the highest reaction energy barrier of 290. 4 kJ/mol.关键词
糠醛/密度泛函理论/Pd/Cu(111)双金属表面/吸附/脱碳/加氢Key words
furfural/density functional theory/Pd/Cu(111) bimetallic surface/adsorption/decarbonylation/hydrogenation分类
化学化工引用本文复制引用
钱梦丹,薛继龙,夏盛杰,倪哲明,蒋军辉,曹勇勇..Pd/Cu（111）双金属表面催化糠醛脱碳及加氢的反应机理[J].燃料化学学报,2017,45(1):34-42,9.基金项目
The project was supported by the National Natural Science Foundation of China (21503188) and College Students Technology Innovation Plan of Zhejiang Province( XinMiao Talent Plan).国家自然科学基金(21503188)和浙江省大学生科技创新活动计划(新苗人才计划)项目资助 （21503188）
