All the models of the following FOL formula are simple undirected graphs and all the simple undirected graphs are a model of this formula [source]:
$$\forall x. \neg R(x,x)$$ $$\forall x \forall y. R(x,y) \rightarrow R(y,x)$$ Now, can I express this formula somehow with unary predicates alone in a function free FOL language ? If not then how can I prove that it's not possible ?
The first step is to even state the claim precisely! The key notion is that of an interpretation. Their full generality is a bit technical, so I'll just treat the relevant special case here.
This turns out to have a very strong negative answer. First I'll prove it for the usual (first-order) notion of definability, and then I'll briefly talk about its much broader applicability.
Main question
The key is to think about automorphisms, and specifically orbits. Recall that an orbit in a structure $\mathcal{M}$ is a set of the form $$Orb_\mathcal{M}(m):=\{\alpha(m): \alpha\in Aut(\mathcal{M})\}$$ for some element $m$. We want to count the orbits in the various relevant types of structure:
There is a graph $G$ with infinitely many distinct orbits.
On the other hand, in any structure whatsoever whose signature consists only of finitely many unary relations, there are only finitely many orbits (namely $2^k$ where $k$ is the number of unary relations).
Proving each of (1) and (2) is a good exercise. For (1), think about the successor graph on $\mathbb{N}$ (the vertex set is $\mathbb{N}$ and the edge relation is $aRb\iff a+1=b$); this graph has no (nontrivial) automorphisms whatsoever, so all the orbits are singletons. For $(2)$, draw a Venn diagram and show that permutations which "respect the bubbles" are automorphisms.
The point, then, is this. Suppose $G=(V;R)$ is a graph with infinitely many orbits and $X_1,...,X_n\subseteq V$. By the pigeonhole principle, there are vertices $g,h\in V$ such that $g$ and $h$ are in the same $(V;X_1,...,X_n)$-orbit but not in the same $(V;R)$-orbit. This means that there is some automorphism of $(V;X_1,...,X_n)$ which is not an automorphism of $(V;R)$. But this can't happen if $R$ is definable in $(V;X_1,...,X_n)$:
(A relevant term here is "expansion by definitions.") We can prove (3) by induction on formula complexity, as is often the case, and this finishes the proof.
Coda
Actually (3) is a much broader principle: it's essentially part of any reasonable definition of "logic" in general (and so e.g. holds true of second-order logic, infinitary logics, etc. as well). Meanwhile, (1) and (2) are purely "structural" - they don't mention logic or definability at all. Consequently, the question here actually has a very strong negative answer:
In my opinion this is the "right" theorem - it's not good to focus on FOL to the exclusion of all other logics, and so when a theorem about FOL generalizes essentially without effort to a much broader class of logics it's important to at least state that generalization explicitly.