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Cover Image, Volume 120, Issue 11
Author(s) -
Philip E. Hoggan
Publication year - 2020
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.26240
Subject(s) - cover (algebra) , catalysis , platinum , chemistry , hydrogen , computer science , crystallography , physics , organic chemistry , engineering , mechanical engineering
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. This cover image submitted by P. Hoggan et al. is for article e26198. Molecular Graphics by R. Sharma; Dragons (symbolizing hydrogen) by Laura and Marie Hoggan. DOI: 10.1002/qua.26198