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Cover Image, Volume 120, Issue 11
International Journal of Quantum Chemistry ( IF 2.2 ) Pub Date : 2020-04-20 , DOI: 10.1002/qua.26240


Hydrogen burns giving just water, which reacts with carbon‐monoxide producing hydrogen selectively on a platinum catalyst surface. This sustainable fuel could clean cars with exhaust replaced by water. Quantum Monte Carlo (QMC) methods are used to obtain structure and activation energy for the molecular active site shown, embedded in the periodic metal. Two platinum atoms of the metal lattice in the close‐packed surface cater for changes in chemical bonding. The activation barrier, given by QMC is 17.0 (with standard error 0.2) kcal/mol. Measurement gives 17.05 kcal/mol. The cover image was submitted by Philip Hoggan and colleagues for their article, e26198. Molecular Graphics by Rajesh Sharma; Dragons (symbolizing hydrogen) by Laura and Marie Hoggan. DOI: 10.1002/qua.26198
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中文翻译:

封面图片,第120卷,第11期

氢燃烧仅产生水,水与一氧化碳反应,在铂催化剂表面选择性地产生氢。这种可持续的燃料可以用排气代替水来清洁汽车。量子蒙特卡洛(QMC)方法用于获得嵌入分子金属中的所示分子活性位的结构和活化能。密排表面中的金属晶格中的两个铂原子可满足化学键的变化。QMC给出的活化势垒为17.0 kcal / mol(标准误为0.2)。测量得出17.05 kcal / mol。封面图片由Philip Hoggan及其同事提交,文章为e26198。Rajesh Sharma的Molecular Graphics;劳拉(Laura)和玛丽霍格(Marie Hoggan)创作的龙(象征氢)。DOI:10.1002 / qua.26198
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更新日期:2020-04-22
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