Accurate gas-surface chemistry from first principles

尽管约90%的工业化学品生产依赖于多相催化，但气体表面化学的许多方面仍未得到解释。一个主要问题是，通常用于研究气体表面化学的模拟方法没有充分考虑固体催化剂表面原子运动的影响，从而阻碍了对表面温度和振动能量传递影响的准确研究。该项目旨在开发将表面原子运动纳入气体-表面相互作用的真实原子模拟中的方法。我们将对工业上重要的催化的未知物理和化学进行研究。更好地了解分子在催化表面上反应的物理和化学性质，有可能改进工业生产，在材料上进行新的功能涂层，例如，增强耐腐蚀性工程。

Many aspects of gas-surface chemistry remain unexplained, despite around 90% of industrial chemical production relying on heterogeneous catalysis. A major problem is that common simulation methods used to study gas-surface chemistry do not adequately incorporate the effect of the motion of the atoms in the solid catalyst surface, preventing accurate study of surface temperature and vibrational energy transfer effects. This project aims to develop methods to incorporate surface atom motion in realistic atomistic simulations of gas-surface interactions. The unexplained physics and chemistry of industrially-important catalysis will be investigated. A better understanding of the physics and chemistry of molecules reacting on catalytic surfaces has the potential to allow for improved industrial production, new functional coatings on materials and, for example, enhanced engineering of corrosion resistance.