Energy and environment are two key issues for sustainable development. This direction focuses on energy conservation and emission reduction in the field of construction, solid waste treatment and utilization, soil water retention in the field of environmental governance, computational nanomaterials, exploitation and growth of functional single crystals, and so on. Developed a foam concrete backfill technology with nanoparticle stabilized foam; compared with common market technology, 10-40% of cement raw materials are saved during construction; the corresponding carbon emissions are reduced, and the thermal insulation capacity is improved by 2 -3 times; this technology has been successfully applied in a number of major construction projects. Using solid waste as raw material, a low energy consumption preparation technology of nano-material has been developed and applied in the field of construction to realize recycling and reuse of waste. Developed a cement-released nanoparticle; by nanocomposite with ordinary water-absorbing polymer, its water absorption rate can be dramatically increased; by adding such polymer to soil, 40% of the water near the plant root system is avoided to be lost; the pilot production has entered the user trial stage. First-principles calculations are conducted to explore the evolution of structures at the atomic scale and electronic structures for the multiphysics coupling of light-thermo-electronic-mechanic fields. By growing the single crystals of functional quantum materials and utilizing modern neutron and synchrotron scattering technologies, we provide more reliable information of their macroscopic magneto-electric-thermal properties and reveal the microscopic origins, casting a solid foundation for the optimization synthesis and industrialization.