Figure: Reaction of a diatomic molecule on a metal surface. Challenges are to accurately model the interaction of the molecule with the surface, and the effect the surface vibrations and electron-hole pair excitation may have on the reaction.
The ERC has funded Geert-Jan Kroes' ERC advanced grant research proposal entitled "Towards a chemically accurate description of reactions on metal surfaces" with 2.5 million Euro's. The proposed research will attack four major challenges facing theorists who aim to make accurate predictions for reactions of molecules on metal surfaces. The research is curiosity driven, but also of practical importance to an accurate description of heterogeneous catalysis, which enables the production of > 90% of man made chemicals. The central goal is to enable the ab initio computation of chemically accurate barrier heights for reactions with metal surfaces of catalytic interest.
In the first challenge addressed, to establish the accuracy of a new electronic structure method we will test whether specific reaction parameter density functional theory (SRP-DFT) can describe reactions of catalytic interest, like dissociation of N2, CH4, and H2 on metal surfaces, with chemical accuracy. We will try to put SRP-DFT, which was first used semi-empirically, on an ab initio basis. Second, we aim to achieve an accurate description of the effect of surface phonons on reaction through implementing Ab Initio Molecular Dynamics calculations on systems like methane interacting with Pt surfaces, and N2 reacting on metal surfaces. Third, we additionally aim to achieve an accurate description of the effect of electron-hole pair excitation on reaction in specific systems by implementing a new method called Ab Initio Molecular Dynamics with Electronic Friction. The fourth goal is to achieve an accurate quantum dynamical description of the reaction of hydrogen containing polyatomic molecules at surfaces at incidence energies of catalytic interest (in the quantum regime). The quantum dynamics calculations will treat all molecular degrees of freedom and one surface mode, which will ultimately enable detailed interpretations of recently observed mode-selectivity, bond-selectivity, and steric effects in the reaction of methane with metal surfaces.
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ERC Advanced Grant Research proposal (Part B2)
By: Mr. Min Seiha
Mr. Min Seiha, Associate Dean for the College of Social Sciences and Mr. Ban Bunheng, Deputy Director of the ASEAN Study Center, attended a workshop on, “Activating Interest for Grant Research Proposal Writing,” held at Diamond Hotel in Kampot province from 29 May to 01 June 2015. The objectives of the workshop focused mainly on development capacity and activating interest in research grant writing for all of HEIs in Cambodia. Additionally, the meeting was used for the dissemination of the SEA-EU-NET Pilot Joint Call for Mobility, and as a case study for practicing actual proposal writing.
During the workshop, speakers from various higher education institutions were invited to do presentations, sharing their experience of writing grant research proposals to donors and international institutions. These included the methods, techniques, strengths and weaknesses, and lessons learned from successful and failed grant proposals. The SEA-EU-NET Pilot Joint Call for Mobility was also introduced as a sample of a grant research program from which the techniques to apply was studied.
To broaden further practical knowledge, the workshop offered an opportunity of simulation to all participants to practice in group works. Four main groups were assigned to study and propose grant research proposals in four main areas including health, environment, food, and education. With his proposed idea on skill gap as a sensitive topic, Mr. Min Seiha was selected by the members to lead a group discussion and to do a presentation to the workshop on a proposal with the title, “TVET Curriculum Development in Cambodia: Stakeholder Engagement.”